2-[4-acetamido-3-(4-ethylsulfonylphenyl)sulfanyl-2-methyl-indol-1-yl]ethanoic acid

Systemtic Name: 2-[4-acetamido-3-(4-ethylsulfonylphenyl)sulfanyl-2-methyl-indol-1-yl]ethanoic acid Openeye Name: 2-[4-acetamido-3-(4-ethylsulfonylphenyl)sulfanyl-2-methyl-indol-1-yl]acetic acid CAS Name: 2-[4-acetamido-3-[(4-ethylsulfonylphenyl)thio]-2-methyl-1-indolyl]acetic acid IUPAC Name: 2-[4-acetamido-3-(4-ethylsulfonylphenyl)sulfanyl-2-methylindol-1-yl]acetic acid Traditional Name: 2-[4-acetamido-3-[(4-esylphenyl)thio]-2-methyl-indol-1-yl]acetic acid Formula: C21H22N2O5S2 MolecularWeight: 446.53978

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=CC=C(C=C1)SC2=C(N(C3=C2C(=CC=C3)NC(=O)C)CC(=O)O)C

Isomeric SMILES

CCS(=O)(=O)C1=CC=C(C=C1)SC2=C(N(C3=C2C(=CC=C3)NC(=O)C)CC(=O)O)C

InChI

InChI=1S/C21H22N2O5S2/c1-4-30(27,28)16-10-8-15(9-11-16)29-21-13(2)23(12-19(25)26)18-7-5-6-17(20(18)21)22-14(3)24/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)