N-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210704
• Molecular Formular: C27H22ClN3O3
• Molecular Mass: 471.93488
• Monoisotopic Mass: 471.13496926
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1c(Cl)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1Cl)OC
• InChI: InChI=1S/C27H22ClN3O3/c1-33-17-11-12-24(34-2)20(13-17)26-25-19(18-8-4-6-10-22(18)30-25)14-23(31-26)27(32)29-15-16-7-3-5-9-21(16)28/h3-14,30H,15H2,1-2H3,(H,29,32)
• InChIKey: MXNFLMXIIZHOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266614
• PubChem CID: 5643789

CALCULATED PROPERTIES

• Acid pKa: 12.161219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.37963
• LogD (pH = 7.4): 5.3796244
• Log P: 5.379631
• Molar Refractivity: 132.0264 cm^3
• Polarizability: 54.325935 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds