ethyl 2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-1-yl)acetate

• ChemBase ID: 289623
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: O=C(OCC)CN1C(=O)Cc2c1ccc(Br)c2
• Canonical SMILES: CCOC(=O)CN1C(=O)Cc2c1ccc(c2)Br
• InChI: InChI=1S/C12H12BrNO3/c1-2-17-12(16)7-14-10-4-3-9(13)5-8(10)6-11(14)15/h3-5H,2,6-7H2,1H3
• InChIKey: GSXLHNGJLQWKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromo-2-oxo-3H-indol-1-yl)acetate
• Synonyms: Ethyl 2-(5-bromo-2-oxoindolin-1-yl)acetate

Database IDs

• CAS Number: 881608-39-5
• PubChem SID: 180675154
• PubChem CID: 24206554

CALCULATED PROPERTIES

• Acid pKa: 13.19192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6855541
• LogD (pH = 7.4): 1.6855536
• Log P: 1.6855541
• Molar Refractivity: 65.9259 cm^3
• Polarizability: 25.51492 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%