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

• ChemBase ID: 795954
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(C(=O)OC)C1C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c1-15-10(13)6-8-7-4-2-3-5-9(7)12-11(8)14/h2-5,8H,6H2,1H3,(H,12,14)
• InChIKey: OEGSDTIXVSKASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
• Synonyms: 1H-Indole-3-acetic acid, α-oxo-, methyl ester

Database IDs

• CAS Number: 18372-22-0

CALCULATED PROPERTIES

• Acid pKa: 10.719141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8852548
• LogD (pH = 7.4): 0.88504934
• Log P: 0.8852574
• Molar Refractivity: 55.1949 cm^3
• Polarizability: 20.789362 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%