3D structure for N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE (DB07973)

6540267
  -OEChem-10051721123D

61 64  0     0  0  0  0  0  0999 V2000
   -0.0620    0.3511    2.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -3.9202    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.6700   -0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.3238    1.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.6768    0.7606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.0165    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.3593    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    2.0887    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.3567   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.0095    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    0.6252   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    1.6667   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7738   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.9578    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    1.3701    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.3255   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.4674   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    2.4593   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -0.5504    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    0.9990   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.7459    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    3.3103   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.8575   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.9960   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -2.2804    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.3202   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -3.3957   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -3.4353   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -3.9732   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -5.0602   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.0013    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.6592    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.1166    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    3.0880    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    1.9596    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -0.2137   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.3649   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    2.2968   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.7718   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.8621   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.7709    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    2.6873   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    1.5006   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    1.6170   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.4915   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -1.1589   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -0.7599   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    3.2148   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -0.5554    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.5673    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.1321    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    4.2012   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    1.6357   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    3.6492   -2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -1.8577    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -1.9330   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -3.8871   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -4.8402   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -5.9172   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -4.8241   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -5.3434   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GIPCBGDQVGKMPO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(CN2C(=CC3=C2C=CC=C3)C(=O)NC2CCN(CC2)C(C)C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)

> <INCHI_KEY>
GIPCBGDQVGKMPO-UHFFFAOYSA-N

> <FORMULA>
C25H31N3O2

> <MOLECULAR_WEIGHT>
405.5325

> <EXACT_MASS>
405.241627251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9927314487259439

> <JCHEM_AVERAGE_POLARIZABILITY>
46.611326628402736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.656992316333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.724562820607469

> <JCHEM_PKA_STRONGEST_BASIC>
9.13538348673644

> <JCHEM_POLAR_SURFACE_AREA>
46.50000000000001

> <JCHEM_REFRACTIVITY>
121.5881

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE (DB07973)

Structure for N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE (DB07973)