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

• ChemBase ID: 204942
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-33-20-6-4-5-18(15-20)25-26-22(21-7-2-3-8-23(21)30-26)16-24(31-25)27(32)29-14-13-17-9-11-19(28)12-10-17/h2-12,15-16,30H,13-14H2,1H3,(H,29,32)
• InChIKey: QYABSHBHWRQNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260852
• PubChem CID: 5575456

CALCULATED PROPERTIES

• Acid pKa: 12.346261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.825959
• LogD (pH = 7.4): 5.825959
• Log P: 5.8259635
• Molar Refractivity: 130.3182 cm^3
• Polarizability: 53.68339 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