MLH

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Summary

Name:ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
Formula:C20 H21 Br N2 O3
Formal charge:0
Molecular weight:417.296 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
InChIKeyInChI1.03UJLZWNQHEVGZBY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
SMILESCACTVS3.385CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O
SMILESOpenEye OEToolkits2.0.7CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O
171916
PDB entries from 2020-12-02