(E)-but-2-enedioic acid; ethyl 4-[3-(imidazol-1-ylmethyl)indol-1-yl]butanoate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 4-[3-(imidazol-1-ylmethyl)indol-1-yl]butanoate Openeye Name: ethyl 4-[3-(imidazol-1-ylmethyl)indol-1-yl]butanoate; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[3-(1-imidazolylmethyl)-1-indolyl]butanoic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 4-[3-(imidazol-1-ylmethyl)indol-1-yl]butanoate Traditional Name: fumaric acid; 4-[3-(imidazol-1-ylmethyl)indol-1-yl]butyric acid ethyl ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCN1C=C(C2=CC=CC=C21)CN3C=CN=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)CCCN1C=C(C2=CC=CC=C21)CN3C=CN=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H21N3O2.C4H4O4/c1-2-23-18(22)8-5-10-21-13-15(12-20-11-9-19-14-20)16-6-3-4-7-17(16)21;5-3(6)1-2-4(7)8/h3-4,6-7,9,11,13-14H,2,5,8,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+