ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

• ChemBase ID: 39893
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-4-3-7(13)5-8(9)10/h3-6,14H,2H2,1H3
• InChIKey: BUQBKBPIDKCCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate; Ethyl (5-bromo-1H-indol-3-yl)oxoacetate

Database IDs

• CAS Number: 17826-11-8
• MDL Number: MFCD02657946
• PubChem SID: 161003200
• PubChem CID: 2763353

CALCULATED PROPERTIES

• Acid pKa: 11.906045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0940373
• LogD (pH = 7.4): 3.0940244
• Log P: 3.0940375
• Molar Refractivity: 66.4827 cm^3
• Polarizability: 26.506556 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 249 °C; 248-249°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%