N-(1-benzylpiperidin-4-yl)-1-(3-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204098
• Molecular Formular: C30H27ClN4O
• Molecular Mass: 495.01458
• Monoisotopic Mass: 494.18733918
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Cl)ccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H27ClN4O/c31-22-10-6-9-21(17-22)28-29-25(24-11-4-5-12-26(24)33-29)18-27(34-28)30(36)32-23-13-15-35(16-14-23)19-20-7-2-1-3-8-20/h1-12,17-18,23,33H,13-16,19H2,(H,32,36)
• InChIKey: NQWUSEVHXKLKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-(3-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-(3-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260008
• PubChem CID: 5903784

CALCULATED PROPERTIES

• Acid pKa: 12.35256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.783072
• LogD (pH = 7.4): 4.5187583
• Log P: 5.7217793
• Molar Refractivity: 144.5511 cm^3
• Polarizability: 59.37382 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds