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

C₁₁H₁₁NO₄SCAS 205873-28-5253.27 g/mol

Open in Covalent MOL file

Ester Sulfone

Properties

Molecular formula: C₁₁H₁₁NO₄S
Molar mass: 253.27 g/mol
Exact mass: 253.0409 Da
logP: 1.36Crippen estimate
Polar surface area: 76.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 6-methoxy-1H-indole-2-carboxylate98081-83-550 % similar Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-246 % similar Methyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate394223-02-044 % 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-methyl-1H-indole-2-carboxylate16382-15-342 % 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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