[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxy-indol-2-yl]methyl-(phenylmethyl)azanium chloride

Systemtic Name: [3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxy-indol-2-yl]methyl-(phenylmethyl)azanium chloride Openeye Name: benzyl-[[3-ethoxycarbonyl-1-methyl-5-(p-tolylsulfonyloxy)indol-2-yl]methyl]ammonium chloride CAS Name: [3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxy-2-indolyl]methyl-(phenylmethyl)ammonium chloride IUPAC Name: benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium chloride Traditional Name: benzyl-[(3-carbethoxy-1-methyl-5-tosyloxy-indol-2-yl)methyl]ammonium chloride Formula: C27H29ClN2O5S MolecularWeight: 529.04756

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH2+]CC4=CC=CC=C4.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C)C[NH2+]CC4=CC=CC=C4.[Cl-]

InChI

InChI=1S/C27H28N2O5S.ClH/c1-4-33-27(30)26-23-16-21(34-35(31,32)22-13-10-19(2)11-14-22)12-15-24(23)29(3)25(26)18-28-17-20-8-6-5-7-9-20;/h5-16,28H,4,17-18H2,1-3H3;1H