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

• ChemBase ID: 205204
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccc(Cl)cc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C28H24ClN3O3/c1-34-24-9-5-7-20(27(24)35-2)25-26-21(19-6-3-4-8-22(19)31-26)16-23(32-25)28(33)30-15-14-17-10-12-18(29)13-11-17/h3-13,16,31H,14-15H2,1-2H3,(H,30,33)
• InChIKey: RRZHIRBMQHYJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261114
• PubChem CID: 5575667

CALCULATED PROPERTIES

• Acid pKa: 12.167997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.668291
• LogD (pH = 7.4): 5.6682854
• Log P: 5.668292
• Molar Refractivity: 136.7814 cm^3
• Polarizability: 56.17158 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds