chempirical

Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate

C22H25BrN2O3SCAS 131707-25-0477.42 g/mol

Open in Covalent MOL file
OOSNBrOHN
Aryl halideEsterPhenolSulfideTertiary amine

Properties

Molecular formula
C22H25BrN2O3S
Molar mass
477.42 g/mol
Exact mass
476.0769 Da
logP
5.18Crippen estimate
Polar surface area
54.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7

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
131707-25-0
SMILES
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey
KCFYEAOKVJSACF-UHFFFAOYSA-N
InChI
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

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Names and synonyms

3 names
  • 1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester
  • Umifenovir
  • BRD 1242

Work with Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Arbidol131707-23-8Salt

Similar compounds

Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate131707-24-963 % similar Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1H-indole-3-carboxylate110543-98-137 % similar Ethyl 2-bromobenzoate6091-64-134 % similar Mecarbinate15574-49-934 % similar Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate40059-53-833 % similar Ethyl benzoate93-89-032 % similar Ethyl 4-bromo-3-methylbenzoate160313-69-932 % similar Ethyl (phenylthio)acetate7605-25-632 % similar

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

Elsewhere

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