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

• ChemBase ID: 206686
• Molecular Formular: C28H24FN3O
• Molecular Mass: 437.5080632
• Monoisotopic Mass: 437.19034062
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(F)cc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H24FN3O/c29-21-13-10-20(11-14-21)16-17-30-28(33)26-18-23-22-8-4-5-9-24(22)32-27(23)25(31-26)15-12-19-6-2-1-3-7-19/h1-11,13-14,18,32H,12,15-17H2,(H,30,33)
• InChIKey: SDLHJRGNVVUMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262596
• PubChem CID: 5576523

CALCULATED PROPERTIES

• Acid pKa: 12.842359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.899443
• LogD (pH = 7.4): 5.8994927
• Log P: 5.8994946
• Molar Refractivity: 128.4168 cm^3
• Polarizability: 51.09371 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds