3D structure for 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID (DB07983)

447835
  -OEChem-10051721123D

41 43  0     0  0  0  0  0  0999 V2000
   -6.5708   -1.3470    1.5260 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -4.0020   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    2.5438   -1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    1.9704    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.5232    2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    0.9913   -0.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.9614   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.3787   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.3499   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    1.7714   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.4094   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.6196   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.5461   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    3.2532   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.4910   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -2.8032   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.7644   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    0.8306   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    1.6193    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.0488    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    0.9923   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -0.5758    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    0.3677   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.4163    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -3.9707   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.3449   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.6596   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -1.5904   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -1.5660   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    3.6837   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    3.6112   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    3.6603    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -3.6909   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -0.0508    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    1.5939   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.1730    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    0.5039   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -3.4784    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -3.5310   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -5.0093   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761    2.1223    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07983

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2N(C(=O)C3=CC=C(I)C=C3)C(C)=C(CC(O)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
CXBFZYKAVCAPSV-UHFFFAOYSA-N

> <FORMULA>
C19H16INO4

> <MOLECULAR_WEIGHT>
449.2391

> <EXACT_MASS>
449.012401425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993299400989922

> <JCHEM_AVERAGE_POLARIZABILITY>
40.053197376295856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.854574181666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8264047571576096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935882545150483

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
103.36829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID (DB07983)

Structure for 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID (DB07983)