1-Acetylindolin-2-one

HCID 323719

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Basic information

CAS: 21905-78-2
Standard SMILES: CC(=O)N1C(=O)Cc2ccccc21
InChIKey: NRWLXCRLJQEJHE-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 1-Acetylindolin-2-one
IUPAC: 1-acetyl-3H-indol-2-one
English name: N-Acetyloxindole 97
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

1-acetylindolin-2-one21905-78-21-acetyl-3H-indol-2-oneN-Acetyl-2-oxindoleacetyloxindole1-Acetyloxindole1-Acetyl-1,3-dihydro-2H-indol-2-oneN-Acetyloxindole 971-Acetyl-1,3-dihydro-indol-2-oneMFCD001876722-Indolinone, 1-acetyl-NSC286428

Show more names

100735N-Acetyloxindole 971-Acetyl-1H-indole-2(3H)-one

2H-Indol-2-one, 1-acetyl-1,3-dihydro-CHEMBL5419499N-Acetyloxindole1-acetyl-2-indolinoneN-acetyoxyindoleN-acetyl oxindole1-acetyl-2-oxoindolineN-Acetyl-2-oxindole, 97%

Database identifiers

CAS: 21905-78-2
PubChem CID: 323719
DTXSID: DTXSID20314595
ChEMBL: CHEMBL5419499
Nikkaji: J140.986G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 127 · 127-131 °C(lit.)
Boiling point: 399.8 · 399.8±31.0 °C(Predicted)
Density: 1.275 · 1.275±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.58 · -0.58±0.20(Predicted)
Appearance: Off-white to pink Solid
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3
safety_code: 22-24/25

Chemistry & industry

Applications

UsesAcetyloxindole is used in the preparation of a potent and bioavailable selective P2Y1 antagonist in the area of antithrombotics. A potential inhibitor of salicylate synthase in mycobacterium tuberculosis.