ethyl 5-methoxy-1,2-dimethyl-4-(3-thiomorpholin-4-ium-4-ylpropanoylamino)indole-3-carboxylate

Systemtic Name: ethyl 5-methoxy-1,2-dimethyl-4-(3-thiomorpholin-4-ium-4-ylpropanoylamino)indole-3-carboxylate Openeye Name: ethyl 5-methoxy-1,2-dimethyl-4-(3-thiomorpholin-4-ium-4-ylpropanoylamino)indole-3-carboxylate CAS Name: 5-methoxy-1,2-dimethyl-4-[[1-oxo-3-(4-thiomorpholin-4-iumyl)propyl]amino]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-methoxy-1,2-dimethyl-4-(3-thiomorpholin-4-ium-4-ylpropanoylamino)indole-3-carboxylate Traditional Name: 5-methoxy-1,2-dimethyl-4-(3-thiomorpholin-4-ium-4-ylpropanoylamino)indole-3-carboxylic acid ethyl ester Formula: C21H30N3O4S+ MolecularWeight: 420.5456

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)OC)NC(=O)CC[NH+]3CCSCC3)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)OC)NC(=O)CC[NH+]3CCSCC3)C)C

InChI

InChI=1S/C21H29N3O4S/c1-5-28-21(26)18-14(2)23(3)15-6-7-16(27-4)20(19(15)18)22-17(25)8-9-24-10-12-29-13-11-24/h6-7H,5,8-13H2,1-4H3,(H,22,25)/p+1