2-oxo-2,3-dihydro-1H-indole-4-carboxylic acid

• ChemBase ID: 291722
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C(c1cccc2c1CC(=O)N2)O
• Canonical SMILES: O=C1Cc2c(N1)cccc2C(=O)O
• InChI: InChI=1S/C9H7NO3/c11-8-4-6-5(9(12)13)2-1-3-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: ALXJUSWINGKGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-4-carboxylic acid
• Synonyms: 2-Oxoindoline-4-carboxylic acid

Database IDs

• CAS Number: 90322-37-5
• MDL Number: MFCD10000702
• PubChem SID: 180677253
• PubChem CID: 10397329

CALCULATED PROPERTIES

• Acid pKa: 3.695106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0739018
• LogD (pH = 7.4): -2.577817
• Log P: 0.7296331
• Molar Refractivity: 46.8411 cm^3
• Polarizability: 16.859806 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%