(E)-but-2-enedioic acid; 7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

Systemtic Name: (E)-but-2-enedioic acid; 7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole Openeye Name: fumaric acid; 3-(1-isopropyl-3,6-dihydro-2H-pyridin-4-yl)-7-nitro-1H-indole CAS Name: (E)-2-butenedioic acid; 7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole IUPAC Name: (E)-but-2-enedioic acid; 7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole Traditional Name: fumaric acid; 3-(1-isopropyl-3,6-dihydro-2H-pyridin-4-yl)-7-nitro-1H-indole Formula: C20H23N3O6 MolecularWeight: 401.41312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1CCC(=CC1)C2=CNC3=C2C=CC=C3[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)N1CCC(=CC1)C2=CNC3=C2C=CC=C3[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H19N3O2.C4H4O4/c1-11(2)18-8-6-12(7-9-18)14-10-17-16-13(14)4-3-5-15(16)19(20)21;5-3(6)1-2-4(7)8/h3-6,10-11,17H,7-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+