chempirical

Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate

C15H17NO4CAS 40945-79-7275.30 g/mol

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Ester

Properties

Molecular formula
C15H17NO4
Molar mass
275.30 g/mol
Exact mass
275.1158 Da
logP
2.59Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
40945-79-7
SMILES
CCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12
InChIKey
AEWNSBCPMQKSLN-UHFFFAOYSA-N
InChI
InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3

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Names and synonyms

4 names
  • 1H-Indole-3-carboxylic acid, 5-(acetyloxy)-1,2-dimethyl-, ethyl ester
  • Ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate
  • Ethyl 1,2-dimethyl-5-acetoxy-1H-indole-3-carboxylate
  • Ethyl 5-acetyloxy-1,2-dimethylindole-3-carboxylate

Work with Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate

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

Mecarbinate15574-49-965 % similar Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate110543-98-148 % similar 2,6-Naphthalenediol diacetate22426-47-739 % similar Ethyl 2,4,6-trimethylbenzoate1754-55-838 % similar 2,5-Diacetoxytoluene717-27-138 % similar 1,2,4-Triacetoxybenzene613-03-637 % similar Ethyl 5-methylpyrrole-2-carboxylate3284-51-337 % similar Hydroquinone diacetate1205-91-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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