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

Systemtic Name: ethyl 5-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate Openeye Name: ethyl 5-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-2-methyl-1-(p-tolyl)indole-3-carboxylate CAS Name: 5-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate Traditional Name: 5-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-2-methyl-1-(p-tolyl)indole-3-carboxylic acid ethyl ester Formula: C28H37N2O4+ MolecularWeight: 465.60438

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(C[NH+]3CCCCCC3)O)C4=CC=C(C=C4)C)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC[C@H](C[NH+]3CCCCCC3)O)C4=CC=C(C=C4)C)C

InChI

InChI=1S/C28H36N2O4/c1-4-33-28(32)27-21(3)30(22-11-9-20(2)10-12-22)26-14-13-24(17-25(26)27)34-19-23(31)18-29-15-7-5-6-8-16-29/h9-14,17,23,31H,4-8,15-16,18-19H2,1-3H3/p+1/t23-/m0/s1