N-[(3-chlorophenyl)methyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 205641
• Molecular Formular: C27H22ClN3O
• Molecular Mass: 439.93608
• Monoisotopic Mass: 439.14514002
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(Cl)ccc1)CCc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H22ClN3O/c28-20-10-6-9-19(15-20)17-29-27(32)25-16-22-21-11-4-5-12-23(21)31-26(22)24(30-25)14-13-18-7-2-1-3-8-18/h1-12,15-16,31H,13-14,17H2,(H,29,32)
• InChIKey: WKHWMGRVAHLXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164261551
• PubChem CID: 5576003

CALCULATED PROPERTIES

• Acid pKa: 12.839044
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.072126
• LogD (pH = 7.4): 6.0721745
• Log P: 6.0721765
• Molar Refractivity: 128.2502 cm^3
• Polarizability: 51.476334 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds