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

• ChemBase ID: 204811
• Molecular Formular: C28H24FN3O2
• Molecular Mass: 453.5074632
• Monoisotopic Mass: 453.18525524
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1c(F)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C28H24FN3O2/c1-2-34-25-14-8-5-11-20(25)26-27-21(19-10-4-7-13-23(19)31-27)17-24(32-26)28(33)30-16-15-18-9-3-6-12-22(18)29/h3-14,17,31H,2,15-16H2,1H3,(H,30,33)
• InChIKey: PRTMKJUXAJSJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260721
• PubChem CID: 5575264

CALCULATED PROPERTIES

• Acid pKa: 12.199198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7214274
• LogD (pH = 7.4): 5.7214227
• Log P: 5.7214284
• Molar Refractivity: 130.4784 cm^3
• Polarizability: 53.301556 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds