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

• ChemBase ID: 205916
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H25N3O3/c1-17-8-10-18(11-9-17)16-29-28(32)23-15-21-20-6-4-5-7-22(20)30-27(21)26(31-23)19-12-13-24(33-2)25(14-19)34-3/h4-15,30H,16H2,1-3H3,(H,29,32)
• InChIKey: DXLGMFHSTZRTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261826
• PubChem CID: 5576178

CALCULATED PROPERTIES

• Acid pKa: 12.379404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2890024
• LogD (pH = 7.4): 5.2890034
• Log P: 5.2890077
• Molar Refractivity: 132.2628 cm^3
• Polarizability: 54.288254 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds