Metabolite 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate
- Name
- 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate
- Description
- Not Available
- Structure
Structure for 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 591.68
Monoisotopic: 591.203921589 - Chemical Formula
- C31H33N3O7S
- InChI Key
- OPQKYGDYABHOST-UHFFFAOYSA-N
- InChI
- InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36)
- IUPAC Name
- 3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate
- SMILES
- [H]N(C(=O)OC1([H])C([H])([H])C([H])([H])C([H])(O)C1([H])[H])C1=C([H])C2=C(C([H])=C1[H])N(C([H])=C2C([H])([H])C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C(=O)N([H])S(=O)(=O)C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.546 predictedDeepCCS 1.0 (2019) [M+H]+ 223.1992 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.35603 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8569079
- Predicted Properties
Property Value Source Water Solubility 0.00238 mg/mL ALOGPS logP 3.78 ALOGPS logP 4.94 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 135.96 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 160.2 m3·mol-1 Chemaxon Polarizability 63.38 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon