3-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)propanoic acid

• ChemBase ID: 121208
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: C1(=O)Nc2c(C1=O)cc(cc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C11H9NO4/c13-9(14)4-2-6-1-3-8-7(5-6)10(15)11(16)12-8/h1,3,5H,2,4H2,(H,13,14)(H,12,15,16)
• InChIKey: FEJGBTBSYFKTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
• Synonyms: 3-(2,3-dioxoindolin-5-yl)propanoic acid

Database IDs

• PubChem SID: 162215561
• PubChem CID: 71308074

CALCULATED PROPERTIES

• Acid pKa: 3.601401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21030024
• LogD (pH = 7.4): -1.6709367
• Log P: 1.6838605
• Molar Refractivity: 56.3836 cm^3
• Polarizability: 20.650978 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds