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

• ChemBase ID: 205152
• Molecular Formular: C25H18FN3O
• Molecular Mass: 395.4283232
• Monoisotopic Mass: 395.14339043
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H18FN3O/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)28-24)14-22(29-23)25(30)27-15-16-6-2-1-3-7-16/h1-14,28H,15H2,(H,27,30)
• InChIKey: WCMNUTHKGXVNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261062
• PubChem CID: 5575636

CALCULATED PROPERTIES

• Acid pKa: 12.392173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.233625
• LogD (pH = 7.4): 5.233627
• Log P: 5.2336307
• Molar Refractivity: 114.5116 cm^3
• Polarizability: 47.126312 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