ethyl 2-oxo-2,3-dihydro-1H-indole-5-carboxylate

• ChemBase ID: 795786
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)Cc2cc(ccc2N1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C11H11NO3/c1-2-15-11(14)7-3-4-9-8(5-7)6-10(13)12-9/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: PESDNLMIHZQXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2,3-dihydro-1H-indole-5-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-1,3-dihydroindole-5-carboxylate
• Synonyms: Ethyl 2-oxoindoline-5-carboxylate

Database IDs

• CAS Number: 61394-49-8

CALCULATED PROPERTIES

• Acid pKa: 11.356677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4323345
• LogD (pH = 7.4): 1.4322872
• Log P: 1.4323351
• Molar Refractivity: 56.3588 cm^3
• Polarizability: 20.760626 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%