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

• ChemBase ID: 205434
• Molecular Formular: C26H20ClN3O2
• Molecular Mass: 441.9089
• Monoisotopic Mass: 441.12440458
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Cl)ccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20ClN3O2/c1-32-19-11-9-16(10-12-19)15-28-26(31)23-14-21-20-7-2-3-8-22(20)29-25(21)24(30-23)17-5-4-6-18(27)13-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: CBMHYFCHMDNNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261344
• PubChem CID: 5575854

CALCULATED PROPERTIES

• Acid pKa: 12.351626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5373015
• LogD (pH = 7.4): 5.5372977
• Log P: 5.537302
• Molar Refractivity: 125.5632 cm^3
• Polarizability: 51.836502 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds