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

• ChemBase ID: 205660
• Molecular Formular: C27H22FN3O2
• Molecular Mass: 439.4808832
• Monoisotopic Mass: 439.16960518
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(F)cc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H22FN3O2/c1-2-33-24-10-6-4-8-20(24)25-26-21(19-7-3-5-9-22(19)30-26)15-23(31-25)27(32)29-16-17-11-13-18(28)14-12-17/h3-15,30H,2,16H2,1H3,(H,29,32)
• InChIKey: WYIPKPUFRMMDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261570
• PubChem CID: 5576010

CALCULATED PROPERTIES

• Acid pKa: 12.1959915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4327664
• LogD (pH = 7.4): 5.432761
• Log P: 5.4327674
• Molar Refractivity: 125.7234 cm^3
• Polarizability: 51.452923 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds