5-ethoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 76939
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(=O)Cc2c1ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C10H11NO2/c1-2-13-8-3-4-9-7(5-8)6-10(12)11-9/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: DYTNNGQPYKZMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-ethoxy-1,3-dihydroindol-2-one
• Synonyms: 1,3-Dihydro-5-ethoxy-2H-indol-2-one; 5-Ethoxy-2-oxindole

Database IDs

• MDL Number: MFCD09832855
• PubChem SID: 162041838
• PubChem CID: 11355812

CALCULATED PROPERTIES

• Acid pKa: 13.24289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2711868
• LogD (pH = 7.4): 1.2711862
• Log P: 1.2711868
• Molar Refractivity: 50.7967 cm^3
• Polarizability: 18.835178 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant