methyl 5-bromanyl-3-(2-thiomorpholin-4-ium-4-ylethanoylamino)-1H-indole-2-carboxylate

Systemtic Name: methyl 5-bromanyl-3-(2-thiomorpholin-4-ium-4-ylethanoylamino)-1H-indole-2-carboxylate Openeye Name: methyl 5-bromo-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate CAS Name: 5-bromo-3-[[1-oxo-2-(4-thiomorpholin-4-iumyl)ethyl]amino]-1H-indole-2-carboxylic acid methyl ester IUPAC Name: methyl 5-bromo-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate Traditional Name: 5-bromo-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylic acid methyl ester Formula: C16H19BrN3O3S+ MolecularWeight: 413.30936

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)C[NH+]3CCSCC3

Isomeric SMILES

COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)C[NH+]3CCSCC3

InChI

InChI=1S/C16H18BrN3O3S/c1-23-16(22)15-14(11-8-10(17)2-3-12(11)18-15)19-13(21)9-20-4-6-24-7-5-20/h2-3,8,18H,4-7,9H2,1H3,(H,19,21)/p+1