N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207452
• Molecular Formular: C29H27N3O5
• Molecular Mass: 497.54178
• Monoisotopic Mass: 497.19507098
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O5/c1-34-19-11-9-17(10-12-19)16-30-29(33)23-15-21-20-7-5-6-8-22(20)31-27(21)26(32-23)18-13-24(35-2)28(37-4)25(14-18)36-3/h5-15,31H,16H2,1-4H3,(H,30,33)
• InChIKey: GYXOKMNSBOMACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263362
• PubChem CID: 5577226

CALCULATED PROPERTIES

• Acid pKa: 12.349067
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.4602394
• LogD (pH = 7.4): 4.4602394
• Log P: 4.4602437
• Molar Refractivity: 140.148 cm^3
• Polarizability: 57.486076 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds