methyl 2-[3-[[(3S)-3-phenylazanylpiperidin-1-ium-1-yl]methyl]indol-1-yl]ethanoate

Systemtic Name: methyl 2-[3-[[(3S)-3-phenylazanylpiperidin-1-ium-1-yl]methyl]indol-1-yl]ethanoate Openeye Name: methyl 2-[3-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]indol-1-yl]acetate CAS Name: 2-[3-[[(3S)-3-anilino-1-piperidin-1-iumyl]methyl]-1-indolyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]indol-1-yl]acetate Traditional Name: 2-[3-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]indol-1-yl]acetic acid methyl ester Formula: C23H28N3O2+ MolecularWeight: 378.48732

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1C=C(C2=CC=CC=C21)C[NH+]3CCCC(C3)NC4=CC=CC=C4

Isomeric SMILES

COC(=O)CN1C=C(C2=CC=CC=C21)C[NH+]3CCC[C@@H](C3)NC4=CC=CC=C4

InChI

InChI=1S/C23H27N3O2/c1-28-23(27)17-26-15-18(21-11-5-6-12-22(21)26)14-25-13-7-10-20(16-25)24-19-8-3-2-4-9-19/h2-6,8-9,11-12,15,20,24H,7,10,13-14,16-17H2,1H3/p+1/t20-/m0/s1