1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

C12H9BrClNO3CAS 3030-06-6330.56 g/mol

Open in Covalent MOL file
OONOBrCl
Aryl halideEster

Properties

Molecular formula
C12H9BrClNO3
Molar mass
330.56 g/mol
Exact mass
328.9454 Da
Melting point
161–162 °C
logP
3.64Crippen estimate
Polar surface area
48.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
3030-06-6
SMILES
CC(=O)Oc1cn(C(C)=O)c2ccc(Br)c(Cl)c12
InChIKey
DSHQTSIXXYZXGR-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3

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Names and synonyms

8 names
  • Ethanone, 1-[3-(acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]-
  • Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester)
  • 1H-Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate (ester)
  • Indol-3-ol, 1-acetyl-5-bromo-4-chloro-, acetate
  • Indoxyl, 1-acetyl-5-bromo-4-chloro-, acetate
  • 1-[3-(Acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]ethanone
  • (1-Acetyl-5-bromo-4-chloroindol-3-yl) acetate
  • 3-Acetoxy-1-acetyl-5-bromo-4-chloroindole

Work with 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromo-4-chloro-3-indolyl acetate3252-36-654 % similar 2-Chlorophenyl acetate4525-75-136 % similar N-Acetyl-5-bromo-3-hydroxyindole114165-30-936 % similar Pyrogallol triacetate525-52-035 % similar 5-Bromindoxyl acetate17357-14-133 % similar 1,1′-(1H-Indole-1,3-diyl)bis[ethanone]17537-64-333 % similar 1-Naphthyl acetate830-81-933 % similar 3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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