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

• ChemBase ID: 206638
• Molecular Formular: C29H26FN3O3
• Molecular Mass: 483.5334432
• Monoisotopic Mass: 483.19581993
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C29H26FN3O3/c1-3-36-25-13-10-19(16-26(25)35-2)27-28-22(21-6-4-5-7-23(21)32-28)17-24(33-27)29(34)31-15-14-18-8-11-20(30)12-9-18/h4-13,16-17,32H,3,14-15H2,1-2H3,(H,31,34)
• InChIKey: KRUVDNXEIUYUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262548
• PubChem CID: 5576356

CALCULATED PROPERTIES

• Acid pKa: 12.382175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5637517
• LogD (pH = 7.4): 5.563753
• Log P: 5.5637574
• Molar Refractivity: 136.9416 cm^3
• Polarizability: 55.782406 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