methyl 2-oxo-2,3-dihydro-1H-indole-7-carboxylate

• ChemBase ID: 74803
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C(c1c2c(ccc1)CC(=O)N2)OC
• Canonical SMILES: COC(=O)c1cccc2c1NC(=O)C2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)7-4-2-3-6-5-8(12)11-9(6)7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: XVJRNLIMSQFUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1,3-dihydroindole-7-carboxylate
• Synonyms: Methyl oxindole-7-carboxylate 97%; METHYL OXINDOLE-7-CARBOXYLATE; Methyl 2-oxoindoline-7-carboxylate

Database IDs

• CAS Number: 380427-39-4
• MDL Number: MFCD02179610
• PubChem SID: 162039721
• PubChem CID: 2773518

CALCULATED PROPERTIES

• Acid pKa: 11.247067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7255263
• LogD (pH = 7.4): 1.7254659
• Log P: 1.7255272
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 18.930777 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 98%