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

• ChemBase ID: 208669
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H27N3O4/c1-34-20-11-9-19(10-12-20)27-28-22(21-6-4-5-7-23(21)31-28)17-24(32-27)29(33)30-15-14-18-8-13-25(35-2)26(16-18)36-3/h4-13,16-17,31H,14-15H2,1-3H3,(H,30,33)
• InChIKey: FGJLWBBIQBZVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264579
• PubChem CID: 5578187

CALCULATED PROPERTIES

• Acid pKa: 12.412929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9065695
• LogD (pH = 7.4): 4.9065723
• Log P: 4.906576
• Molar Refractivity: 138.4398 cm^3
• Polarizability: 56.8441 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds