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

• ChemBase ID: 205670
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C29H27N3O4/c1-17-9-11-18(12-10-17)16-30-29(33)23-15-21-20-7-5-6-8-22(20)31-27(21)26(32-23)19-13-24(34-2)28(36-4)25(14-19)35-3/h5-15,31H,16H2,1-4H3,(H,30,33)
• InChIKey: FJOFNNPMTHOVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261580
• PubChem CID: 5576019

CALCULATED PROPERTIES

• Acid pKa: 12.349065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.131332
• LogD (pH = 7.4): 5.131332
• Log P: 5.131336
• Molar Refractivity: 138.726 cm^3
• Polarizability: 56.7669 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds