methyl 2-oxo-2,3-dihydro-1H-indole-4-carboxylate

• ChemBase ID: 796937
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)Cc2c(cccc2N1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1CC(=O)N2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)6-3-2-4-8-7(6)5-9(12)11-8/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: FBKDEECWCACPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1,3-dihydroindole-4-carboxylate
• Synonyms: Methyl 2-oxoindoline-4-carboxylate

Database IDs

• CAS Number: 90924-46-2

CALCULATED PROPERTIES

• Acid pKa: 11.067226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.075526
• LogD (pH = 7.4): 1.0754339
• Log P: 1.0755272
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 18.929283 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%