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

• ChemBase ID: 11412
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C11H9NO4/c13-9(14)5-6-12-8-4-2-1-3-7(8)10(15)11(12)16/h1-4H,5-6H2,(H,13,14)
• InChIKey: ABKOTFKKMABCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dioxoindol-1-yl)propanoic acid
• Synonyms: 3-(2,3-Dioxo-2,3-dihydro-indol-1-yl)-propionic acid; 3-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid

Database IDs

• CAS Number: 81250-90-0
• MDL Number: MFCD01082237
• PubChem SID: 160974719
• PubChem CID: 1756678

CALCULATED PROPERTIES

• Acid pKa: 3.608711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3563483
• LogD (pH = 7.4): -2.809374
• Log P: 0.5306057
• Molar Refractivity: 54.3749 cm^3
• Polarizability: 20.652737 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds