3-ethyl-5-fluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 17100
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: c12c([nH]c(c1CC)C(=O)O)ccc(c2)F
• Canonical SMILES: CCc1c([nH]c2c1cc(F)cc2)C(=O)O
• InChI: InChI=1S/C11H10FNO2/c1-2-7-8-5-6(12)3-4-9(8)13-10(7)11(14)15/h3-5,13H,2H2,1H3,(H,14,15)
• InChIKey: MQEQTBNFWHGSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-ethyl-5-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 3-Ethyl-5-fluoro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07186390
• PubChem SID: 160980407
• PubChem CID: 3159594

CALCULATED PROPERTIES

• Acid pKa: 3.4442875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.70511746
• LogD (pH = 7.4): -0.6410043
• Log P: 2.7502837
• Molar Refractivity: 54.1368 cm^3
• Polarizability: 21.133516 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false