N-benzyl-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206444
• Molecular Formular: C26H21N3O
• Molecular Mass: 391.46444
• Monoisotopic Mass: 391.16846231
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C26H21N3O/c1-17-9-5-6-12-19(17)24-25-21(20-13-7-8-14-22(20)28-25)15-23(29-24)26(30)27-16-18-10-3-2-4-11-18/h2-15,28H,16H2,1H3,(H,27,30)
• InChIKey: FJELYDHUDJGQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262354
• PubChem CID: 5576221

CALCULATED PROPERTIES

• Acid pKa: 12.379701
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.604347
• LogD (pH = 7.4): 5.6043463
• Log P: 5.60435
• Molar Refractivity: 119.3364 cm^3
• Polarizability: 49.378433 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