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

• ChemBase ID: 210772
• Molecular Formular: C26H20ClN3O
• Molecular Mass: 425.9095
• Monoisotopic Mass: 425.12948996
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H20ClN3O/c1-16-6-10-18(11-7-16)24-25-21(20-4-2-3-5-22(20)29-25)14-23(30-24)26(31)28-15-17-8-12-19(27)13-9-17/h2-14,29H,15H2,1H3,(H,28,31)
• InChIKey: PYPDJUZRFIQPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266682
• PubChem CID: 5580176

CALCULATED PROPERTIES

• Acid pKa: 12.396711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.208389
• LogD (pH = 7.4): 6.2083907
• Log P: 6.208395
• Molar Refractivity: 124.1412 cm^3
• Polarizability: 51.12782 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds