(E)-but-2-enedioic acid; 3-[(2-methylimidazol-1-yl)methyl]-9-methylsulfonyl-2,3-dihydro-1H-carbazol-4-one

Systemtic Name: (E)-but-2-enedioic acid; 3-[(2-methylimidazol-1-yl)methyl]-9-methylsulfonyl-2,3-dihydro-1H-carbazol-4-one Openeye Name: fumaric acid; 3-[(2-methylimidazol-1-yl)methyl]-9-methylsulfonyl-2,3-dihydro-1H-carbazol-4-one CAS Name: (E)-2-butenedioic acid; 3-[(2-methyl-1-imidazolyl)methyl]-9-methylsulfonyl-2,3-dihydro-1H-carbazol-4-one IUPAC Name: (E)-but-2-enedioic acid; 3-[(2-methylimidazol-1-yl)methyl]-9-methylsulfonyl-2,3-dihydro-1H-carbazol-4-one Traditional Name: fumaric acid; 9-mesyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one Formula: C22H23N3O7S MolecularWeight: 473.49892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3S(=O)(=O)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3S(=O)(=O)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19N3O3S.C4H4O4/c1-12-19-9-10-20(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)21(16)25(2,23)24;5-3(6)1-2-4(7)8/h3-6,9-10,13H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+