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

• ChemBase ID: 270554
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C1(=O)N(c2c(C1C(C(=O)OCC)C#N)cccc2)C
• Canonical SMILES: CCOC(=O)C(C1c2ccccc2N(C1=O)C)C#N
• InChI: InChI=1S/C14H14N2O3/c1-3-19-14(18)10(8-15)12-9-6-4-5-7-11(9)16(2)13(12)17/h4-7,10,12H,3H2,1-2H3
• InChIKey: KMYZEJMZUPMXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480422
• PubChem SID: 164326464
• PubChem CID: 50987988

CALCULATED PROPERTIES

• Acid pKa: 6.018554
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0186818
• LogD (pH = 7.4): -0.15943731
• Log P: 0.8987592
• Molar Refractivity: 68.3304 cm^3
• Polarizability: 26.16357 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%