chempirical

Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate

C11H11NO4SCAS 205873-28-5253.27 g/mol

Open in Covalent MOL file
OOSOONH
EsterSulfone

Properties

Molecular formula
C11H11NO4S
Molar mass
253.27 g/mol
Exact mass
253.0409 Da
logP
1.36Crippen estimate
Polar surface area
76.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
205873-28-5
SMILES
COC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1
InChIKey
NVOKZHQKGPZQFP-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3

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Names and synonyms

2 names
  • 1H-Indole-2-carboxylic acid, 5-(methylsulfonyl)-, methyl ester
  • 5-(Methanesulfonyl)-1H-indole-2-carboxylic acid methyl ester

Work with Methyl 5-(methylsulfonyl)-1H-indole-2-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

Methyl 1H-indole-2-carboxylate1202-04-658 % similar Methyl 2-methoxy-5-(methylsulfonyl)benzoate63484-12-852 % similar Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-246 % similar Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-943 % similar 6-Chloro-1H-pyrrolo[2,3-B]pyridine-2-carboxylic acid methyl ester1140512-58-842 % similar Ethyl 5-hydroxy-1H-indole-2-carboxylate24985-85-142 % similar Ethyl 5-fluoroindole-2-carboxylate348-36-742 % similar Ethyl 5-chloro-1H-indole-2-carboxylate4792-67-042 % similar

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

Same formula

Actinoquinol15301-40-3 N-Methyl J acid22346-43-6 Woodward'S reagent K4156-16-5

Elsewhere

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