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

• ChemBase ID: 204209
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccc(Cl)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-33-24-9-5-3-7-20(24)25-26-21(19-6-2-4-8-22(19)30-26)16-23(31-25)27(32)29-15-14-17-10-12-18(28)13-11-17/h2-13,16,30H,14-15H2,1H3,(H,29,32)
• InChIKey: GSENRZLRHZNCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260119
• PubChem CID: 5574733

CALCULATED PROPERTIES

• Acid pKa: 12.200005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.825962
• LogD (pH = 7.4): 5.8259573
• Log P: 5.8259635
• Molar Refractivity: 130.3182 cm^3
• Polarizability: 53.68739 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