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

• ChemBase ID: 206908
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H23N3O3/c1-32-23-13-12-18(14-24(23)33-2)25-26-20(19-10-6-7-11-21(19)29-26)15-22(30-25)27(31)28-16-17-8-4-3-5-9-17/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: PMIJNIKPGPIYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262818
• PubChem CID: 5576702

CALCULATED PROPERTIES

• Acid pKa: 12.379395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.775581
• LogD (pH = 7.4): 4.7755823
• Log P: 4.775586
• Molar Refractivity: 127.2216 cm^3
• Polarizability: 52.522644 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds