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

• ChemBase ID: 204846
• Molecular Formular: C26H20FN3O
• Molecular Mass: 409.4549032
• Monoisotopic Mass: 409.1590405
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H20FN3O/c27-19-12-10-17(11-13-19)14-15-28-26(31)23-16-21-20-8-4-5-9-22(20)29-25(21)24(30-23)18-6-2-1-3-7-18/h1-13,16,29H,14-15H2,(H,28,31)
• InChIKey: CIHLTCHIRVVMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260756
• PubChem CID: 5575294

CALCULATED PROPERTIES

• Acid pKa: 12.377907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.522287
• LogD (pH = 7.4): 5.522288
• Log P: 5.5222917
• Molar Refractivity: 119.2666 cm^3
• Polarizability: 48.97605 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds