2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-4-yl)indol-1-yl]ethanoic acid

Systemtic Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-4-yl)indol-1-yl]ethanoic acid Openeye Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-4-yl)indol-1-yl]acetic acid CAS Name: 2-[2-methyl-3-[(4-methylsulfonylphenyl)thio]-5-(1H-pyrazol-4-yl)-1-indolyl]acetic acid IUPAC Name: 2-[2-methyl-3-(4-methylsulfonylphenyl)sulfanyl-5-(1H-pyrazol-4-yl)indol-1-yl]acetic acid Traditional Name: 2-[3-[(4-mesylphenyl)thio]-2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]acetic acid Formula: C21H19N3O4S2 MolecularWeight: 441.52326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)C3=CNN=C3)SC4=CC=C(C=C4)S(=O)(=O)C

Isomeric SMILES

CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)C3=CNN=C3)SC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C21H19N3O4S2/c1-13-21(29-16-4-6-17(7-5-16)30(2,27)28)18-9-14(15-10-22-23-11-15)3-8-19(18)24(13)12-20(25)26/h3-11H,12H2,1-2H3,(H,22,23)(H,25,26)