N-benzyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 209723
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1)OC
• InChI: InChI=1S/C27H23N3O3/c1-32-18-12-13-24(33-2)21(14-18)26-25-20(19-10-6-7-11-22(19)29-25)15-23(30-26)27(31)28-16-17-8-4-3-5-9-17/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: LVHNPJIKTSREBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164265633
• PubChem CID: 5578689

CALCULATED PROPERTIES

• Acid pKa: 12.161277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.775585
• LogD (pH = 7.4): 4.7755795
• Log P: 4.775586
• Molar Refractivity: 127.2216 cm^3
• Polarizability: 52.52778 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