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

• ChemBase ID: 207109
• Molecular Formular: C25H18FN3O
• Molecular Mass: 395.4283232
• Monoisotopic Mass: 395.14339043
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H18FN3O/c26-18-12-10-16(11-13-18)15-27-25(30)22-14-20-19-8-4-5-9-21(19)28-24(20)23(29-22)17-6-2-1-3-7-17/h1-14,28H,15H2,(H,27,30)
• InChIKey: QAVJSJFMPKUINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263019
• PubChem CID: 5576846

CALCULATED PROPERTIES

• Acid pKa: 12.374697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2336254
• LogD (pH = 7.4): 5.2336264
• Log P: 5.2336307
• Molar Refractivity: 114.5116 cm^3
• Polarizability: 47.126892 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds