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V25

Summary
Name:ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Formula:C15 H13 Cl2 N3 O2
Formal charge:0
Formula weight:338.189 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
OpenEye OEToolkits1.5.0ethyl 3-[(E)-2-amino-1-cyano-ethenyl]-6,7-dichloro-1-methyl-indole-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
SMILES_CANONICALCACTVS3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
SMILESCACTVS3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N
SMILESOpenEye OEToolkits1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N
InChIInChI1.03InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKeyInChI1.03CXJCGSPAPOTTSF-VURMDHGXSA-N

220113

PDB entries from 2024-05-22

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