methyl 4-[2-[1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]indol-3-yl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]indol-3-yl]sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-[1-[2-(azepan-1-yl)-2-oxo-ethyl]indol-3-yl]sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[[1-[2-(1-azepanyl)-2-oxoethyl]-3-indolyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[[1-[2-(azepan-1-yl)-2-keto-ethyl]indol-3-yl]thio]acetyl]amino]benzoic acid methyl ester Formula: C26H29N3O4S MolecularWeight: 479.59116

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CN(C3=CC=CC=C32)CC(=O)N4CCCCCC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CN(C3=CC=CC=C32)CC(=O)N4CCCCCC4

InChI

InChI=1S/C26H29N3O4S/c1-33-26(32)19-10-12-20(13-11-19)27-24(30)18-34-23-16-29(22-9-5-4-8-21(22)23)17-25(31)28-14-6-2-3-7-15-28/h4-5,8-13,16H,2-3,6-7,14-15,17-18H2,1H3,(H,27,30)