ethyl 1,2-dimethyl-5-[(2S)-2-oxidanyl-3-piperidin-1-ium-1-yl-propoxy]indole-3-carboxylate

Systemtic Name: ethyl 1,2-dimethyl-5-[(2S)-2-oxidanyl-3-piperidin-1-ium-1-yl-propoxy]indole-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]-1,2-dimethyl-indole-3-carboxylate CAS Name: 5-[(2S)-2-hydroxy-3-(1-piperidin-1-iumyl)propoxy]-1,2-dimethyl-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-1,2-dimethylindole-3-carboxylate Traditional Name: 5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]-1,2-dimethyl-indole-3-carboxylic acid ethyl ester Formula: C21H31N2O4+ MolecularWeight: 375.48184

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH+]3CCCCC3)O)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC[C@H](C[NH+]3CCCCC3)O)C)C

InChI

InChI=1S/C21H30N2O4/c1-4-26-21(25)20-15(2)22(3)19-9-8-17(12-18(19)20)27-14-16(24)13-23-10-6-5-7-11-23/h8-9,12,16,24H,4-7,10-11,13-14H2,1-3H3/p+1/t16-/m0/s1