ethyl 5,6-dimethoxy-3-(3-thiomorpholin-4-ium-4-ylpropanoylamino)-1H-indole-2-carboxylate

Systemtic Name: ethyl 5,6-dimethoxy-3-(3-thiomorpholin-4-ium-4-ylpropanoylamino)-1H-indole-2-carboxylate Openeye Name: ethyl 5,6-dimethoxy-3-(3-thiomorpholin-4-ium-4-ylpropanoylamino)-1H-indole-2-carboxylate CAS Name: 5,6-dimethoxy-3-[[1-oxo-3-(4-thiomorpholin-4-iumyl)propyl]amino]-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5,6-dimethoxy-3-(3-thiomorpholin-4-ium-4-ylpropanoylamino)-1H-indole-2-carboxylate Traditional Name: 5,6-dimethoxy-3-(3-thiomorpholin-4-ium-4-ylpropanoylamino)-1H-indole-2-carboxylic acid ethyl ester Formula: C20H28N3O5S+ MolecularWeight: 422.51842

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC(=C(C=C2N1)OC)OC)NC(=O)CC[NH+]3CCSCC3

Isomeric SMILES

CCOC(=O)C1=C(C2=CC(=C(C=C2N1)OC)OC)NC(=O)CC[NH+]3CCSCC3

InChI

InChI=1S/C20H27N3O5S/c1-4-28-20(25)19-18(22-17(24)5-6-23-7-9-29-10-8-23)13-11-15(26-2)16(27-3)12-14(13)21-19/h11-12,21H,4-10H2,1-3H3,(H,22,24)/p+1