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

• ChemBase ID: 204793
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1)OC
• InChI: InChI=1S/C29H27N3O3/c1-34-20-14-15-26(35-2)23(17-20)28-27-22(21-12-6-7-13-24(21)31-27)18-25(32-28)29(33)30-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17-18,31H,8,11,16H2,1-2H3,(H,30,33)
• InChIKey: UTWQOASPCLOYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260703
• PubChem CID: 5575243

CALCULATED PROPERTIES

• Acid pKa: 12.164689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5088153
• LogD (pH = 7.4): 5.5088096
• Log P: 5.5088162
• Molar Refractivity: 136.5776 cm^3
• Polarizability: 56.224094 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds