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

• ChemBase ID: 243500
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)Cc2c1cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)8-13-10-6-4-3-5-9(10)7-11(13)14/h3-6H,2,7-8H2,1H3
• InChIKey: GMZLKFLAOQRXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06662358
• PubChem SID: 164299410
• PubChem CID: 300802

CALCULATED PROPERTIES

• Acid pKa: 13.426948
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9168016
• LogD (pH = 7.4): 0.91680115
• Log P: 0.9168016
• Molar Refractivity: 58.3031 cm^3
• Polarizability: 22.622612 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%