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

• ChemBase ID: 205904
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-3-35-25-14-13-20(17-26(25)34-2)27-28-22(21-11-7-8-12-23(21)31-28)18-24(32-27)29(33)30-16-15-19-9-5-4-6-10-19/h4-14,17-18,31H,3,15-16H2,1-2H3,(H,30,33)
• InChIKey: FXPDAQKAJQVLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261814
• PubChem CID: 5576168

CALCULATED PROPERTIES

• Acid pKa: 12.382175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.42105
• LogD (pH = 7.4): 5.4210515
• Log P: 5.4210553
• Molar Refractivity: 136.7252 cm^3
• Polarizability: 56.218643 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