ethyl 6-bromanyl-1-cyclopropyl-4-(imidazol-1-ylmethyl)-5-oxidanyl-2-[(phenylmethylsulfanyl)methyl]indole-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-1-cyclopropyl-4-(imidazol-1-ylmethyl)-5-oxidanyl-2-[(phenylmethylsulfanyl)methyl]indole-3-carboxylate Openeye Name: ethyl 2-(benzylsulfanylmethyl)-6-bromo-1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate CAS Name: 6-bromo-1-cyclopropyl-5-hydroxy-4-(1-imidazolylmethyl)-2-[(phenylmethylthio)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(benzylsulfanylmethyl)-6-bromo-1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate Traditional Name: 2-[(benzylthio)methyl]-6-bromo-1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylic acid ethyl ester Formula: C26H26BrN3O3S MolecularWeight: 540.47194

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN3C=CN=C3)O)Br)C4CC4)CSCC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN3C=CN=C3)O)Br)C4CC4)CSCC5=CC=CC=C5

InChI

InChI=1S/C26H26BrN3O3S/c1-2-33-26(32)24-22(15-34-14-17-6-4-3-5-7-17)30(18-8-9-18)21-12-20(27)25(31)19(23(21)24)13-29-11-10-28-16-29/h3-7,10-12,16,18,31H,2,8-9,13-15H2,1H3