ethyl 2-methyl-1-(4-methylphenyl)-5-[(2R)-2-oxidanyl-3-piperazin-4-ium-1-yl-propoxy]indole-3-carboxylate

Systemtic Name: ethyl 2-methyl-1-(4-methylphenyl)-5-[(2R)-2-oxidanyl-3-piperazin-4-ium-1-yl-propoxy]indole-3-carboxylate Openeye Name: ethyl 5-[(2R)-2-hydroxy-3-piperazin-4-ium-1-yl-propoxy]-2-methyl-1-(p-tolyl)indole-3-carboxylate CAS Name: 5-[(2R)-2-hydroxy-3-(1-piperazin-4-iumyl)propoxy]-2-methyl-1-(4-methylphenyl)-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2R)-2-hydroxy-3-piperazin-4-ium-1-ylpropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate Traditional Name: 5-[(2R)-2-hydroxy-3-piperazin-4-ium-1-yl-propoxy]-2-methyl-1-(p-tolyl)indole-3-carboxylic acid ethyl ester Formula: C26H34N3O4+ MolecularWeight: 452.56586

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3CC[NH2+]CC3)O)C4=CC=C(C=C4)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC[C@@H](CN3CC[NH2+]CC3)O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C26H33N3O4/c1-4-32-26(31)25-19(3)29(20-7-5-18(2)6-8-20)24-10-9-22(15-23(24)25)33-17-21(30)16-28-13-11-27-12-14-28/h5-10,15,21,27,30H,4,11-14,16-17H2,1-3H3/p+1/t21-/m1/s1