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75U

Summary
Name:ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
Synonyms:Arbidol
Umifenovir
Formula:C22 H25 Br N2 O3 S
Formal charge:0
Formula weight:477.415 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
OpenEye OEToolkits1.7.6ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(CN(C)C)c(O)c(cc2c1c(C(OCC)=O)c(n2C)CSc3ccccc3)Br
InChIInChI1.03InChI=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
InChIKeyInChI1.03KCFYEAOKVJSACF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
SMILESCACTVS3.385CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3
SMILESOpenEye OEToolkits1.7.6CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3

217705

PDB entries from 2024-03-27

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