3-fluoro-N-[3-(1H-indol-1-yl)propyl]pyridine-4-carboxamide

• ChemBase ID: 717083
• Molecular Formular: C17H16FN3O
• Molecular Mass: 297.3268432
• Monoisotopic Mass: 297.12774037
• SMILES: c1(C(=O)NCCCn2ccc3c2cccc3)c(F)cncc1
• Canonical SMILES: O=C(c1ccncc1F)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H16FN3O/c18-15-12-19-9-6-14(15)17(22)20-8-3-10-21-11-7-13-4-1-2-5-16(13)21/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,22)
• InChIKey: MNWMBNFOTOYLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[3-(1H-indol-1-yl)propyl]pyridine-4-carboxamide
• IUPAC Traditional name: 3-fluoro-N-[3-(indol-1-yl)propyl]pyridine-4-carboxamide
• Synonyms: 3-fluoro-N-[3-(1H-indol-1-yl)propyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1566784
• LogD (pH = 7.4): 2.156707
• Log P: 2.1567104
• Molar Refractivity: 83.0302 cm^3
• Polarizability: 32.230717 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.95
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5