1-(4-fluoro-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one

• ChemBase ID: 434036
• Molecular Formular: C15H11FN2O
• Molecular Mass: 254.2590432
• Monoisotopic Mass: 254.0855412
• SMILES: c1(c2c3c([nH]cc3)ncc2)c(ccc(c1)F)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)c1ccnc2c1cc[nH]2)C(=O)C
• InChI: InChI=1S/C15H11FN2O/c1-9(19)11-3-2-10(16)8-14(11)12-4-6-17-15-13(12)5-7-18-15/h2-8H,1H3,(H,17,18)
• InChIKey: NPPVWOXCPKDVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-2-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone
• Synonyms: 1-[4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.554755
• LogD (pH = 7.4): 2.5691845
• Log P: 2.5693722
• Molar Refractivity: 70.6956 cm^3
• Polarizability: 28.318142 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -3.5
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2