7-fluoro-3-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 308755
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C10H8FNO2/c1-5-6-3-2-4-7(11)9(6)12-8(5)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: ZKAOBZOWRSGANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-3-methyl-1H-indole-2-carboxylic acid
• Synonyms: 7-fluoro-3-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 866211-12-3
• MDL Number: MFCD11505327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28148234
• LogD (pH = 7.4): -1.0795125
• Log P: 2.305715
• Molar Refractivity: 49.5358 cm^3
• Polarizability: 19.305609 Å^3
• Polar Surface Area: 53.09 Å^2