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

• ChemBase ID: 206520
• Molecular Formular: C24H17FN4O
• Molecular Mass: 396.4163832
• Monoisotopic Mass: 396.1386394
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H17FN4O/c25-17-9-7-16(8-10-17)22-23-19(18-5-1-2-6-20(18)28-23)12-21(29-22)24(30)27-14-15-4-3-11-26-13-15/h1-13,28H,14H2,(H,27,30)
• InChIKey: RLEQTAMKUNPUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262430
• PubChem CID: 5576267

CALCULATED PROPERTIES

• Acid pKa: 12.392096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9434252
• LogD (pH = 7.4): 4.0149407
• Log P: 4.0159583
• Molar Refractivity: 112.3547 cm^3
• Polarizability: 46.184708 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds