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

• ChemBase ID: 204966
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccc(cc1)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H22ClN3O2/c1-33-18-12-10-17(11-13-18)14-15-29-27(32)24-16-21-19-6-3-5-9-23(19)30-26(21)25(31-24)20-7-2-4-8-22(20)28/h2-13,16,30H,14-15H2,1H3,(H,29,32)
• InChIKey: OPQCMMICTNHMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260876
• PubChem CID: 5575468

CALCULATED PROPERTIES

• Acid pKa: 12.234087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8259625
• LogD (pH = 7.4): 5.825958
• Log P: 5.8259635
• Molar Refractivity: 130.3182 cm^3
• Polarizability: 53.70003 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds