(E)-but-2-enedioic acid; methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate Openeye Name: fumaric acid; methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate CAS Name: (E)-2-butenedioic acid; 3-[3-(5-methyl-1H-imidazol-4-yl)-1-oxopropyl]-1-indolecarboxylic acid methyl ester IUPAC Name: (E)-but-2-enedioic acid; methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate Traditional Name: fumaric acid; 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylic acid methyl ester Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=CN1)CCC(=O)C2=CN(C3=CC=CC=C32)C(=O)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(N=CN1)CCC(=O)C2=CN(C3=CC=CC=C32)C(=O)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17N3O3.C4H4O4/c1-11-14(19-10-18-11)7-8-16(21)13-9-20(17(22)23-2)15-6-4-3-5-12(13)15;5-3(6)1-2-4(7)8/h3-6,9-10H,7-8H2,1-2H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+