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

• ChemBase ID: 207745
• Molecular Formular: C26H21N3O
• Molecular Mass: 391.46444
• Monoisotopic Mass: 391.16846231
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H21N3O/c1-17-11-13-18(14-12-17)16-27-26(30)23-15-21-20-9-5-6-10-22(20)28-25(21)24(29-23)19-7-3-2-4-8-19/h2-15,28H,16H2,1H3,(H,27,30)
• InChIKey: UGCRBVBSKPVJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263655
• PubChem CID: 5577434

CALCULATED PROPERTIES

• Acid pKa: 12.374703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.604345
• LogD (pH = 7.4): 5.6043463
• Log P: 5.60435
• Molar Refractivity: 119.3364 cm^3
• Polarizability: 49.37867 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