5-fluoro-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 15604
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1c(cc2c(c1)n(c(c2)C(=O)O)C)F
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)O
• InChI: InChI=1S/C10H8FNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: ZOPXUHDPGGHISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1-methylindole-2-carboxylic acid
• Synonyms: 5-Fluoro-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 167631-50-7
• MDL Number: MFCD03848204
• PubChem SID: 160978911
• PubChem CID: 662546

CALCULATED PROPERTIES

• Acid pKa: 3.388442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.082652405
• LogD (pH = 7.4): -1.3898383
• Log P: 2.0159698
• Molar Refractivity: 49.3913 cm^3
• Polarizability: 19.295969 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false