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

• ChemBase ID: 254197
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: C1(=O)C(C(=O)C(=O)OCC)c2c(N1)cccc2
• Canonical SMILES: CCOC(=O)C(=O)C1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)10(14)9-7-5-3-4-6-8(7)13-11(9)15/h3-6,9H,2H2,1H3,(H,13,15)
• InChIKey: UXGCSFRJKPEYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00030214
• PubChem SID: 164310107
• PubChem CID: 372101

CALCULATED PROPERTIES

• Acid pKa: 6.9028134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.815148
• LogD (pH = 7.4): 1.2156502
• Log P: 1.831984
• Molar Refractivity: 60.7403 cm^3
• Polarizability: 22.739521 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%