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

• ChemBase ID: 204170
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-2-34-26-17-9-7-15-22(26)27-28-23(21-14-6-8-16-24(21)31-28)19-25(32-27)29(33)30-18-10-13-20-11-4-3-5-12-20/h3-9,11-12,14-17,19,31H,2,10,13,18H2,1H3,(H,30,33)
• InChIKey: ZZVJPSMFOFTWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260080
• PubChem CID: 5574710

CALCULATED PROPERTIES

• Acid pKa: 12.199403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0232944
• LogD (pH = 7.4): 6.023289
• Log P: 6.0232954
• Molar Refractivity: 134.863 cm^3
• Polarizability: 55.60884 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds