(E)-6-[2-bromanyl-3-[(4-chlorophenyl)methyl]-4-methylsulfanyl-indol-1-yl]hex-2-enoic acid

Systemtic Name: (E)-6-[2-bromanyl-3-[(4-chlorophenyl)methyl]-4-methylsulfanyl-indol-1-yl]hex-2-enoic acid Openeye Name: (E)-6-[2-bromo-3-[(4-chlorophenyl)methyl]-4-methylsulfanyl-indol-1-yl]hex-2-enoic acid CAS Name: (E)-6-[2-bromo-3-[(4-chlorophenyl)methyl]-4-(methylthio)-1-indolyl]-2-hexenoic acid IUPAC Name: (E)-6-[2-bromo-3-[(4-chlorophenyl)methyl]-4-methylsulfanylindol-1-yl]hex-2-enoic acid Traditional Name: (E)-6-[2-bromo-3-(4-chlorobenzyl)-4-(methylthio)indol-1-yl]hex-2-enoic acid Formula: C22H21BrClNO2S MolecularWeight: 478.82964

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC2=C1C(=C(N2CCCC=CC(=O)O)Br)CC3=CC=C(C=C3)Cl

Isomeric SMILES

CSC1=CC=CC2=C1C(=C(N2CCC/C=C/C(=O)O)Br)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H21BrClNO2S/c1-28-19-7-5-6-18-21(19)17(14-15-9-11-16(24)12-10-15)22(23)25(18)13-4-2-3-8-20(26)27/h3,5-12H,2,4,13-14H2,1H3,(H,26,27)/b8-3+