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

• ChemBase ID: 209251
• Molecular Formular: C27H22FN3O2
• Molecular Mass: 439.4808832
• Monoisotopic Mass: 439.16960518
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C27H22FN3O2/c1-33-20-12-8-18(9-13-20)25-26-22(21-4-2-3-5-23(21)30-26)16-24(31-25)27(32)29-15-14-17-6-10-19(28)11-7-17/h2-13,16,30H,14-15H2,1H3,(H,29,32)
• InChIKey: KZVSNMPPKHTGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265161
• PubChem CID: 5578397

CALCULATED PROPERTIES

• Acid pKa: 12.412929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.364614
• LogD (pH = 7.4): 5.364617
• Log P: 5.3646207
• Molar Refractivity: 125.7298 cm^3
• Polarizability: 51.44783 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