methyl 2-oxo-2,3-dihydro-1H-indole-6-carboxylate

• ChemBase ID: 89936
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1c2c(ccc(c2)C(=O)OC)CC1=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: YFTGUNWFFVDLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1,3-dihydroindole-6-carboxylate
• Synonyms: Methyl 2-oxoindoline-6-carboxylate 97%; METHYL OXINDOLE-6-CARBOXYLATE

Database IDs

• CAS Number: 14192-26-8
• MDL Number: MFCD03095196
• PubChem SID: 162076791
• PubChem CID: 3734372

CALCULATED PROPERTIES

• Acid pKa: 11.590595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0755268
• LogD (pH = 7.4): 1.0754992
• Log P: 1.0755272
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 18.928991 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-190°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%