2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid

Systemtic Name: 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid Openeye Name: 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid CAS Name: 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-pyrrolo[2,3-b]pyridinyl]acetic acid IUPAC Name: 2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid Traditional Name: 2-[1-(4-mesylbenzyl)-2-methyl-pyrrolo[2,3-b]pyridin-3-yl]acetic acid Formula: C18H18N2O4S MolecularWeight: 358.41152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O

Isomeric SMILES

CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O

InChI

InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)