(E)-but-2-enedioic acid; ethyl 1-methyl-3-(pyridin-4-ylamino)indole-2-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 1-methyl-3-(pyridin-4-ylamino)indole-2-carboxylate Openeye Name: ethyl 1-methyl-3-(4-pyridylamino)indole-2-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-methyl-3-(pyridin-4-ylamino)-2-indolecarboxylic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 1-methyl-3-(pyridin-4-ylamino)indole-2-carboxylate Traditional Name: fumaric acid; 1-methyl-3-(4-pyridylamino)indole-2-carboxylic acid ethyl ester Formula: C21H21N3O6 MolecularWeight: 411.40794

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N1C)NC3=CC=NC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N1C)NC3=CC=NC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17N3O2.C4H4O4/c1-3-22-17(21)16-15(19-12-8-10-18-11-9-12)13-6-4-5-7-14(13)20(16)2;5-3(6)1-2-4(7)8/h4-11H,3H2,1-2H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+