[(2E)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxidanylidene-1-benzofuran-6-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2E)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxidanylidene-1-benzofuran-6-yl] 4-methylbenzenesulfonate Openeye Name: [(2E)-7-methyl-2-[(1-methylindol-3-yl)methylene]-3-oxo-benzofuran-6-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2E)-7-methyl-2-[(1-methyl-3-indolyl)methylidene]-3-oxo-6-benzofuranyl] ester IUPAC Name: [(2E)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2E)-3-keto-7-methyl-2-[(1-methylindol-3-yl)methylene]coumaran-6-yl] ester Formula: C26H21NO5S MolecularWeight: 459.51364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CN(C5=CC=CC=C54)C)O3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2)C(=O)/C(=C\C4=CN(C5=CC=CC=C54)C)/O3)C

InChI

InChI=1S/C26H21NO5S/c1-16-8-10-19(11-9-16)33(29,30)32-23-13-12-21-25(28)24(31-26(21)17(23)2)14-18-15-27(3)22-7-5-4-6-20(18)22/h4-15H,1-3H3/b24-14+