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

Systemtic Name: (E)-but-2-enedioic acid; 9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one Openeye Name: fumaric acid; 9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CAS Name: (E)-2-butenedioic acid; 9-methyl-3-[(1-methyl-2-imidazolyl)methyl]-2,3-dihydro-1H-carbazol-4-one IUPAC Name: (E)-but-2-enedioic acid; 9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one Traditional Name: fumaric acid; 9-methyl-3-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1H-carbazol-4-one Formula: C22H23N3O5 MolecularWeight: 409.43512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1C=CN=C1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19N3O.C4H4O4/c1-20-10-9-19-16(20)11-12-7-8-15-17(18(12)22)13-5-3-4-6-14(13)21(15)2;5-3(6)1-2-4(7)8/h3-6,9-10,12H,7-8,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+