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

• ChemBase ID: 207223
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(cc1)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H25N3O3/c1-17-11-13-18(14-12-17)16-29-28(32)23-15-21-19-7-4-5-9-22(19)30-26(21)25(31-23)20-8-6-10-24(33-2)27(20)34-3/h4-15,30H,16H2,1-3H3,(H,29,32)
• InChIKey: FPLVNSNWKOLEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263133
• PubChem CID: 5576931

CALCULATED PROPERTIES

• Acid pKa: 12.164795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2890067
• LogD (pH = 7.4): 5.289001
• Log P: 5.2890077
• Molar Refractivity: 132.2628 cm^3
• Polarizability: 54.295593 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