1-(acetyloxy)-5-bromo-4-chloro-1H-indol-3-yl acetate

• ChemBase ID: 162799
• Molecular Formular: C12H9BrClNO4
• Molecular Mass: 346.56116
• Monoisotopic Mass: 344.94034745
• SMILES: c1(ccc2c(c1Cl)c(cn2OC(=O)C)OC(=O)C)Br
• Canonical SMILES: CC(=O)Oc1cn(c2c1c(Cl)c(Br)cc2)OC(=O)C
• InChI: InChI=1S/C12H9BrClNO4/c1-6(16)18-10-5-15(19-7(2)17)9-4-3-8(13)12(14)11(9)10/h3-5H,1-2H3
• InChIKey: XBWCQNWWRCTENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-5-bromo-4-chloro-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-5-bromo-4-chloroindol-3-yl acetate
• Synonyms: 1-[3-(Acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]ethanone; 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl Acetate; 5-Bromo-4-chloro-3-indolyl-1,3-diacetate

Database IDs

• CAS Number: 3030-06-6
• PubChem SID: 162256934
• PubChem CID: 4151504

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.522654
• LogD (pH = 7.4): 2.522654
• Log P: 2.522654
• Molar Refractivity: 73.0313 cm^3
• Polarizability: 29.245977 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Brownish Yellow Solid
• Melting Point: 161-164°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere