6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-5-methylsulfonyl-4-oxidanidyl-1H-pyrazin-4-ium-2-one

Systemtic Name: 6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-5-methylsulfonyl-4-oxidanidyl-1H-pyrazin-4-ium-2-one Openeye Name: 6-(1H-indol-3-ylmethyl)-3-isobutyl-5-methylsulfonyl-4-oxido-1H-pyrazin-4-ium-2-one CAS Name: 6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-5-methylsulfonyl-4-oxido-1H-pyrazin-4-ium-2-one IUPAC Name: 6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-5-methylsulfonyl-4-oxido-1H-pyrazin-4-ium-2-one Traditional Name: 6-(1H-indol-3-ylmethyl)-3-isobutyl-5-mesyl-4-oxido-1H-pyrazin-4-ium-2-one Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[N+](C(=C(NC1=O)CC2=CNC3=CC=CC=C32)S(=O)(=O)C)[O-]

Isomeric SMILES

CC(C)CC1=[N+](C(=C(NC1=O)CC2=CNC3=CC=CC=C32)S(=O)(=O)C)[O-]

InChI

InChI=1S/C18H21N3O4S/c1-11(2)8-16-17(22)20-15(18(21(16)23)26(3,24)25)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)