ethyl 1-[5-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanoyl]piperidine-3-carboxylate

Systemtic Name: ethyl 1-[5-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanoyl]piperidine-3-carboxylate Openeye Name: ethyl 1-[5-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanoyl]piperidine-3-carboxylate CAS Name: 1-[5-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-1-oxopentyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[5-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanoyl]piperidine-3-carboxylate Traditional Name: 1-[5-[[5-(4-bromobenzyl)-[1,2,4]triazin[5,6-b]indol-3-yl]thio]pentanoyl]nipecotic acid ethyl ester Formula: C29H32BrN5O3S MolecularWeight: 610.56508

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)CCCCSC2=NC3=C(C4=CC=CC=C4N3CC5=CC=C(C=C5)Br)N=N2

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C(=O)CCCCSC2=NC3=C(C4=CC=CC=C4N3CC5=CC=C(C=C5)Br)N=N2

InChI

InChI=1S/C29H32BrN5O3S/c1-2-38-28(37)21-8-7-16-34(19-21)25(36)11-5-6-17-39-29-31-27-26(32-33-29)23-9-3-4-10-24(23)35(27)18-20-12-14-22(30)15-13-20/h3-4,9-10,12-15,21H,2,5-8,11,16-19H2,1H3