ethyl 1,2-dimethyl-5-[(2R)-2-oxidanyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propoxy]indole-3-carboxylate

Systemtic Name: ethyl 1,2-dimethyl-5-[(2R)-2-oxidanyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propoxy]indole-3-carboxylate Openeye Name: ethyl 5-[(2R)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]-1,2-dimethyl-indole-3-carboxylate CAS Name: 5-[(2R)-2-hydroxy-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]propoxy]-1,2-dimethyl-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2R)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate Traditional Name: 5-[(2R)-3-(4-benzylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]-1,2-dimethyl-indole-3-carboxylic acid ethyl ester Formula: C27H36N3O4+ MolecularWeight: 466.59244

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3CC[NH+](CC3)CC4=CC=CC=C4)O)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC[C@@H](CN3CC[NH+](CC3)CC4=CC=CC=C4)O)C)C

InChI

InChI=1S/C27H35N3O4/c1-4-33-27(32)26-20(2)28(3)25-11-10-23(16-24(25)26)34-19-22(31)18-30-14-12-29(13-15-30)17-21-8-6-5-7-9-21/h5-11,16,22,31H,4,12-15,17-19H2,1-3H3/p+1/t22-/m1/s1