5-fluoro-1H-indole-7-carboxylic acid

• ChemBase ID: 98814
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: [nH]1c2c(cc(cc2cc1)F)C(=O)O
• Canonical SMILES: Fc1cc2cc[nH]c2c(c1)C(=O)O
• InChI: InChI=1S/C9H6FNO2/c10-6-3-5-1-2-11-8(5)7(4-6)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: SXLQIJMLVHUFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1H-indole-7-carboxylic acid
• Synonyms: 7-Carboxy-5-fluoro-1H-indole; 5-Fluoro-1H-indole-7-carboxylic acid

Database IDs

• CAS Number: 875305-87-6
• PubChem SID: 162085178
• PubChem CID: 11693994

CALCULATED PROPERTIES

• Acid pKa: 2.773366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79165006
• LogD (pH = 7.4): -1.6237805
• Log P: 1.8722926
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.53681 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant