ethyl 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C23H30N3O4+ MolecularWeight: 412.502

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

InChI

InChI=1S/C23H29N3O4/c1-4-29-23(28)20-15(2)21(24-16(20)3)22(27)26-10-8-25(9-11-26)14-17-5-6-19-18(13-17)7-12-30-19/h5-6,13,24H,4,7-12,14H2,1-3H3/p+1