ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate

• ChemBase ID: 236753
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C12H11NO4/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)12(13)16/h3-6H,2,7H2,1H3
• InChIKey: PTKZJSSZZSMJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,3-dioxoindol-1-yl)acetate
• Synonyms: ethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate

Database IDs

• CAS Number: 41042-21-1
• MDL Number: MFCD00224233
• PubChem SID: 164292663
• PubChem CID: 38750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7962949
• LogD (pH = 7.4): 0.7962949
• Log P: 0.7962949
• Molar Refractivity: 59.1932 cm^3
• Polarizability: 22.717888 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%