ethyl 5-ethoxy-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]-1H-indole-2-carboxylate

Systemtic Name: ethyl 5-ethoxy-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]-1H-indole-2-carboxylate Openeye Name: ethyl 5-ethoxy-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate CAS Name: 5-ethoxy-3-[[1-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5-ethoxy-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate Traditional Name: 5-ethoxy-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylic acid ethyl ester Formula: C24H28N3O4+ MolecularWeight: 422.49682

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)NC(=C2NC(=O)C[NH+]3CCC4=CC=CC=C4C3)C(=O)OCC

Isomeric SMILES

CCOC1=CC2=C(C=C1)NC(=C2NC(=O)C[NH+]3CCC4=CC=CC=C4C3)C(=O)OCC

InChI

InChI=1S/C24H27N3O4/c1-3-30-18-9-10-20-19(13-18)22(23(25-20)24(29)31-4-2)26-21(28)15-27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28)/p+1