methyl 2-oxo-2,3-dihydro-1H-indole-5-carboxylate

• ChemBase ID: 74802
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O(C(=O)c1ccc2c(c1)CC(=O)N2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)6-2-3-8-7(4-6)5-9(12)11-8/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: CYBPPDZFRDSSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1,3-dihydroindole-5-carboxylate
• Synonyms: Methyl 2,3-dihydro-2-oxo-1H-indole-5-carboxylate; 5-(Methoxycarbonyl)indolin-2-one; Methyl 2-oxindole-5-carboxylate 96%; METHYL OXINDOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 199328-10-4
• MDL Number: MFCD02179600
• PubChem SID: 162039720
• PubChem CID: 2773516

CALCULATED PROPERTIES

• Acid pKa: 11.357892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0755266
• LogD (pH = 7.4): 1.0754794
• Log P: 1.0755272
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 18.928902 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-199°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%