7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase ID: 609638
• Molecular Formular: C17H13FN4O
• Molecular Mass: 308.3097232
• Monoisotopic Mass: 308.10733928
• SMILES: [nH]1c(c(c2c1c(F)ccc2)Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)c1ccncc1)cccc2F
• InChI: InChI=1S/C17H13FN4O/c1-10-13(12-3-2-4-14(18)16(12)20-10)9-15-21-17(22-23-15)11-5-7-19-8-6-11/h2-8,20H,9H2,1H3
• InChIKey: WLFGBJRVAZYHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC Traditional name: 7-fluoro-2-methyl-3-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• Synonyms: 7-fluoro-2-methyl-3-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3814125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3514426
• LogD (pH = 7.4): 3.3520164
• Log P: 3.3520238
• Molar Refractivity: 95.5435 cm^3
• Polarizability: 32.79163 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.2
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3