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

• ChemBase ID: 97823
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: [nH]1c2ccccc2c(c1C(=O)O)F
• Canonical SMILES: OC(=O)c1[nH]c2c(c1F)cccc2
• InChI: InChI=1S/C9H6FNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: NBRNUWKLKQQDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 2-Carboxy-3-fluoro-1H-indole; 3-Fluoro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 942433-63-8
• PubChem SID: 162084362
• PubChem CID: 54102794

CALCULATED PROPERTIES

• Acid pKa: 4.431728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6899122
• LogD (pH = 7.4): -1.0708904
• Log P: 1.7922938
• Molar Refractivity: 44.4946 cm^3
• Polarizability: 17.547388 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon