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

• ChemBase ID: 16082
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)C=O)C(=O)O
• Canonical SMILES: O=Cc1c([nH]c2c1cc(F)cc2)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-5-1-2-8-6(3-5)7(4-13)9(12-8)10(14)15/h1-4,12H,(H,14,15)
• InChIKey: CIIBOABFLAUHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800738
• PubChem SID: 160979389
• PubChem CID: 3159584

CALCULATED PROPERTIES

• Acid pKa: 4.4930573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45840466
• LogD (pH = 7.4): -1.3088082
• Log P: 1.5047961
• Molar Refractivity: 51.0786 cm^3
• Polarizability: 19.48649 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false