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

• ChemBase ID: 208569
• Molecular Formular: C26H21N3O2
• Molecular Mass: 407.46384
• Monoisotopic Mass: 407.16337693
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H21N3O2/c1-31-19-13-11-18(12-14-19)24-25-21(20-9-5-6-10-22(20)28-25)15-23(29-24)26(30)27-16-17-7-3-2-4-8-17/h2-15,28H,16H2,1H3,(H,27,30)
• InChIKey: GNIQPHYMZQEXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264479
• PubChem CID: 5578052

CALCULATED PROPERTIES

• Acid pKa: 12.409715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.933251
• LogD (pH = 7.4): 4.933254
• Log P: 4.9332576
• Molar Refractivity: 120.7584 cm^3
• Polarizability: 50.05819 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds