1-acetyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60691
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: N1(C(=O)C(=O)c2c1cccc2)C(=O)C
• Canonical SMILES: O=C1c2ccccc2N(C1=O)C(=O)C
• InChI: InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
• InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: acetylisatin
• Synonyms: 1-Acetyl-1H-indole-2,3-dione; 1-Acetyl-1H-indole-2,3-dione; 1-Acetylisatin; 1-Acetyl-2,3-indolinedione; 1-乙酰基靛红

Database IDs

• CAS Number: 574-17-4
• EC Number: 209-368-9
• MDL Number: MFCD00158542
• Beilstein Number: 113959; 144609
• PubChem SID: 162026432
• PubChem CID: 11321

CALCULATED PROPERTIES

• Acid pKa: 19.084631
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58054185
• LogD (pH = 7.4): 0.58054185
• Log P: 0.58054185
• Molar Refractivity: 48.2601 cm^3
• Polarizability: 18.320993 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: NL7873800
• German water hazard class: 3
• TSCA Listed: false; 否

Product Information

• Purity: ≥97.5% (GC); 97%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

Sigma Aldrich - 04554

Biochem/physiol Actions
Metabolite of tryptophan pathway; selective inhibition of carboxylesterases1.