3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid

• ChemBase ID: 60016
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)Nc2c(C1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c13-10(14)6-5-8-7-3-1-2-4-9(7)12-11(8)15/h1-4,8H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: BFQGSVVUAHHSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
• Synonyms: 3-(2-oxoindolin-3-yl)propanoic acid; 3-(2-Oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09035911
• PubChem SID: 162025757
• PubChem CID: 589482

CALCULATED PROPERTIES

• Acid pKa: 4.151946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18033287
• LogD (pH = 7.4): -1.8816386
• Log P: 1.1839321
• Molar Refractivity: 55.0268 cm^3
• Polarizability: 20.544462 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds