N-benzyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204273
• Molecular Formular: C25H19N3O
• Molecular Mass: 377.43786
• Monoisotopic Mass: 377.15281224
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C25H19N3O/c29-25(26-16-17-9-3-1-4-10-17)22-15-20-19-13-7-8-14-21(19)27-24(20)23(28-22)18-11-5-2-6-12-18/h1-15,27H,16H2,(H,26,29)
• InChIKey: MNKPLEAYPJZSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260183
• PubChem CID: 5574791

CALCULATED PROPERTIES

• Acid pKa: 12.374694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.090924
• LogD (pH = 7.4): 5.0909247
• Log P: 5.0909286
• Molar Refractivity: 114.2952 cm^3
• Polarizability: 47.615807 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