3-[6-bromanyl-3-[1-(4-methylsulfonylpiperazin-1-yl)-2-oxidanyl-2-oxidanylidene-ethyl]indol-1-yl]propanoic acid

Systemtic Name: 3-[6-bromanyl-3-[1-(4-methylsulfonylpiperazin-1-yl)-2-oxidanyl-2-oxidanylidene-ethyl]indol-1-yl]propanoic acid Openeye Name: 3-[6-bromo-3-[2-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]indol-1-yl]propanoic acid CAS Name: 3-[6-bromo-3-[2-hydroxy-1-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl]-1-indolyl]propanoic acid IUPAC Name: 3-[6-bromo-3-[2-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indol-1-yl]propanoic acid Traditional Name: 3-[6-bromo-3-[2-hydroxy-2-keto-1-(4-mesylpiperazino)ethyl]indol-1-yl]propionic acid Formula: C18H22BrN3O6S MolecularWeight: 488.35278

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C(C2=CN(C3=C2C=CC(=C3)Br)CCC(=O)O)C(=O)O

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C(C2=CN(C3=C2C=CC(=C3)Br)CCC(=O)O)C(=O)O

InChI

InChI=1S/C18H22BrN3O6S/c1-29(27,28)22-8-6-20(7-9-22)17(18(25)26)14-11-21(5-4-16(23)24)15-10-12(19)2-3-13(14)15/h2-3,10-11,17H,4-9H2,1H3,(H,23,24)(H,25,26)