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

• ChemBase ID: 120018
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(c2c([nH]1)cccc2)C=O)C(=O)O
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14)
• InChIKey: PRFDLSPESODVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214371
• PubChem CID: 4777843

CALCULATED PROPERTIES

• Acid pKa: 4.4921184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3148518
• LogD (pH = 7.4): -1.4522026
• Log P: 1.3620942
• Molar Refractivity: 50.8622 cm^3
• Polarizability: 19.768177 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true