1-(2-butan-2-yloxyphenyl)-3-[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]thiourea; (E)-but-2-enedioic acid

Systemtic Name: 1-(2-butan-2-yloxyphenyl)-3-[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]thiourea; (E)-but-2-enedioic acid Openeye Name: fumaric acid; 1-[3-(1-hexyl-4-piperidyl)-1H-indol-5-yl]-3-(2-sec-butoxyphenyl)thiourea CAS Name: 1-(2-butan-2-yloxyphenyl)-3-[3-(1-hexyl-4-piperidinyl)-1H-indol-5-yl]thiourea; (E)-2-butenedioic acid IUPAC Name: 1-(2-butan-2-yloxyphenyl)-3-[3-(1-hexylpiperidin-4-yl)-1H-indol-5-yl]thiourea; (E)-but-2-enedioic acid Traditional Name: fumaric acid; 1-[3-(1-hexyl-4-piperidyl)-1H-indol-5-yl]-3-(2-sec-butoxyphenyl)thiourea Formula: C34H46N4O5S MolecularWeight: 622.81784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1CCC(CC1)C2=CNC3=C2C=C(C=C3)NC(=S)NC4=CC=CC=C4OC(C)CC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCN1CCC(CC1)C2=CNC3=C2C=C(C=C3)NC(=S)NC4=CC=CC=C4OC(C)CC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C30H42N4OS.C4H4O4/c1-4-6-7-10-17-34-18-15-23(16-19-34)26-21-31-27-14-13-24(20-25(26)27)32-30(36)33-28-11-8-9-12-29(28)35-22(3)5-2;5-3(6)1-2-4(7)8/h8-9,11-14,20-23,31H,4-7,10,15-19H2,1-3H3,(H2,32,33,36);1-2H,(H,5,6)(H,7,8)/b;2-1+