4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]ethanoylamino]methyl]benzoic acid

Systemtic Name: 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]ethanoylamino]methyl]benzoic acid Openeye Name: 4-[[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-[2-methyl-5-(trifluoromethylsulfonylamino)-1-indolyl]-1-oxoethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-[2-methyl-5-(triflylamino)indol-1-yl]acetyl]amino]methyl]benzoic acid Formula: C20H18F3N3O5S MolecularWeight: 469.43423

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(N1CC(=O)NCC3=CC=C(C=C3)C(=O)O)C=CC(=C2)NS(=O)(=O)C(F)(F)F

Isomeric SMILES

CC1=CC2=C(N1CC(=O)NCC3=CC=C(C=C3)C(=O)O)C=CC(=C2)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C20H18F3N3O5S/c1-12-8-15-9-16(25-32(30,31)20(21,22)23)6-7-17(15)26(12)11-18(27)24-10-13-2-4-14(5-3-13)19(28)29/h2-9,25H,10-11H2,1H3,(H,24,27)(H,28,29)