09G

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Summary

Name:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H16 Br N3 O3
Formal charge:0
Molecular weight:426.263 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits1.7.2(3-bromanyl-4-cyano-phenyl)methyl (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChIInChI1.03InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
InChIKeyInChI1.03DJYALAFSFGHFLN-YLJYHZDGSA-N
SMILES_CANONICALCACTVS3.370Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N
SMILESCACTVS3.370Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N
SMILES_CANONICALOpenEye OEToolkits1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2
SMILESOpenEye OEToolkits1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2