(E)-but-2-enedioic acid; 5-nitro-2-(1-propan-2-ylpiperidin-4-yl)-1H-indole

Systemtic Name: (E)-but-2-enedioic acid; 5-nitro-2-(1-propan-2-ylpiperidin-4-yl)-1H-indole Openeye Name: fumaric acid; 2-(1-isopropyl-4-piperidyl)-5-nitro-1H-indole CAS Name: (E)-2-butenedioic acid; 5-nitro-2-(1-propan-2-yl-4-piperidinyl)-1H-indole IUPAC Name: (E)-but-2-enedioic acid; 5-nitro-2-(1-propan-2-ylpiperidin-4-yl)-1H-indole Traditional Name: fumaric acid; 2-(1-isopropyl-4-piperidyl)-5-nitro-1H-indole Formula: C20H25N3O6 MolecularWeight: 403.429

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1CCC(CC1)C2=CC3=C(N2)C=CC(=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)N1CCC(CC1)C2=CC3=C(N2)C=CC(=C3)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H21N3O2.C4H4O4/c1-11(2)18-7-5-12(6-8-18)16-10-13-9-14(19(20)21)3-4-15(13)17-16;5-3(6)1-2-4(7)8/h3-4,9-12,17H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+