6-fluoro-4-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 276008
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1([nH]c2c(c1)c(cc(c2)F)C)C(=O)O
• Canonical SMILES: Fc1cc(C)c2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C10H8FNO2/c1-5-2-6(11)3-8-7(5)4-9(12-8)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: IUUOGPKUINKWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-methyl-1H-indole-2-carboxylic acid
• Synonyms: 6-fluoro-4-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16686548
• PubChem SID: 164331918
• PubChem CID: 54593966

CALCULATED PROPERTIES

• Acid pKa: 3.618431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42814058
• LogD (pH = 7.4): -1.0308012
• Log P: 2.305715
• Molar Refractivity: 49.5358 cm^3
• Polarizability: 19.298801 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%