7-fluoro-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole

• ChemBase ID: 765770
• Molecular Formular: C14H15FN2OS
• Molecular Mass: 278.3451032
• Monoisotopic Mass: 278.08891233
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCSCC1
• InChI: InChI=1S/C14H15FN2OS/c1-9-10-3-2-4-11(15)13(10)16-12(9)14(18)17-5-7-19-8-6-17/h2-4,16H,5-8H2,1H3
• InChIKey: WRLSHFNRMKHUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole
• IUPAC Traditional name: 7-fluoro-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole
• Synonyms: 7-fluoro-3-methyl-2-(thiomorpholin-4-ylcarbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Log P: 2.3072834
• Molar Refractivity: 76.5115 cm^3
• Polarizability: 29.491348 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.830862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3072832
• LogD (pH = 7.4): 2.3072693

供应商提供(Chembridge)

• Log P: 0.84
• LOG S: -1.95
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• H Acceptors: 1
• H Donor: 1