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4YU

Summary
Name:methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
Formula:C17 H20 N2 O4
Formal charge:0
Formula weight:316.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
OpenEye OEToolkits1.9.2methyl 4-[(5-methoxy-1,2-dimethyl-indol-3-yl)carbonylamino]but-2-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
InChIInChI1.03InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyInChI1.03HNSHUPGGAGLETK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12
SMILESCACTVS3.385COC(=O)C=CCNC(=O)c1c(C)n(C)c2ccc(OC)cc12
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC
SMILESOpenEye OEToolkits1.9.2Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC

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PDB entries from 2024-09-11

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