tert-butyl 3-[3-(2-chloranyl-2-oxidanylidene-ethanoyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]sulfanylpropanoate

Systemtic Name: tert-butyl 3-[3-(2-chloranyl-2-oxidanylidene-ethanoyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]sulfanylpropanoate Openeye Name: tert-butyl 3-[1-benzyl-3-(2-chloro-2-oxo-acetyl)-2-ethyl-indol-5-yl]sulfanylpropanoate CAS Name: 3-[[3-(2-chloro-1,2-dioxoethyl)-2-ethyl-1-(phenylmethyl)-5-indolyl]thio]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[1-benzyl-3-(2-chloro-2-oxoacetyl)-2-ethylindol-5-yl]sulfanylpropanoate Traditional Name: 3-[[1-benzyl-3-(2-chloro-2-keto-acetyl)-2-ethyl-indol-5-yl]thio]propionic acid tert-butyl ester Formula: C26H28ClNO4S MolecularWeight: 486.02282

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCC(=O)OC(C)(C)C)C(=O)C(=O)Cl

Isomeric SMILES

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCC(=O)OC(C)(C)C)C(=O)C(=O)Cl

InChI

InChI=1S/C26H28ClNO4S/c1-5-20-23(24(30)25(27)31)19-15-18(33-14-13-22(29)32-26(2,3)4)11-12-21(19)28(20)16-17-9-7-6-8-10-17/h6-12,15H,5,13-14,16H2,1-4H3