4-fluoro-1H-indole-3-carboxylic acid

• ChemBase ID: 244008
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1(c2c([nH]c1)cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C9H6FNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: RDCCTSJRSSJAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-fluoro-1H-indole-3-carboxylic acid
• Synonyms: 4-fluoro-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09954941
• PubChem SID: 164299918
• PubChem CID: 28806315

CALCULATED PROPERTIES

• Acid pKa: 3.4811988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13744996
• LogD (pH = 7.4): -1.5086228
• Log P: 1.8722926
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.545477 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%