(E)-but-2-enedioic acid; 3-[3-(imidazol-1-ylmethyl)-2-methyl-indol-1-yl]propanenitrile

Systemtic Name: (E)-but-2-enedioic acid; 3-[3-(imidazol-1-ylmethyl)-2-methyl-indol-1-yl]propanenitrile Openeye Name: fumaric acid; 3-[3-(imidazol-1-ylmethyl)-2-methyl-indol-1-yl]propanenitrile CAS Name: (E)-2-butenedioic acid; 3-[3-(1-imidazolylmethyl)-2-methyl-1-indolyl]propanenitrile IUPAC Name: (E)-but-2-enedioic acid; 3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanenitrile Traditional Name: fumaric acid; 3-[3-(imidazol-1-ylmethyl)-2-methyl-indol-1-yl]propionitrile Formula: C20H20N4O4 MolecularWeight: 380.3972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1CCC#N)CN3C=CN=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1CCC#N)CN3C=CN=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H16N4.C4H4O4/c1-13-15(11-19-10-8-18-12-19)14-5-2-3-6-16(14)20(13)9-4-7-17;5-3(6)1-2-4(7)8/h2-3,5-6,8,10,12H,4,9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+