3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]sulfanylpropanoic acid

Systemtic Name: 3-[3-(2-azanyl-2-oxidanylidene-ethyl)-2-ethyl-1-(phenylmethyl)indol-5-yl]sulfanylpropanoic acid Openeye Name: 3-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-ethyl-indol-5-yl]sulfanylpropanoic acid CAS Name: 3-[[3-(2-amino-2-oxoethyl)-2-ethyl-1-(phenylmethyl)-5-indolyl]thio]propanoic acid IUPAC Name: 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropanoic acid Traditional Name: 3-[[3-(2-amino-2-keto-ethyl)-1-benzyl-2-ethyl-indol-5-yl]thio]propionic acid Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCC(=O)O)CC(=O)N

Isomeric SMILES

CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)SCCC(=O)O)CC(=O)N

InChI

InChI=1S/C22H24N2O3S/c1-2-19-18(13-21(23)25)17-12-16(28-11-10-22(26)27)8-9-20(17)24(19)14-15-6-4-3-5-7-15/h3-9,12H,2,10-11,13-14H2,1H3,(H2,23,25)(H,26,27)