methyl (2S)-3-(1H-indol-3-yl)-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbonylamino]propanoate

Systemtic Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbonylamino]propanoate Openeye Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]propanoate CAS Name: (2S)-3-(1H-indol-3-yl)-2-[[oxo-[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]propanoate Traditional Name: (2S)-3-(1H-indol-3-yl)-2-[[4-(piperidin-1-ium-1-ylmethyl)benzoyl]amino]propionic acid methyl ester Formula: C25H30N3O3+ MolecularWeight: 420.524

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

Isomeric SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC=C(C=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C25H29N3O3/c1-31-25(30)23(15-20-16-26-22-8-4-3-7-21(20)22)27-24(29)19-11-9-18(10-12-19)17-28-13-5-2-6-14-28/h3-4,7-12,16,23,26H,2,5-6,13-15,17H2,1H3,(H,27,29)/p+1/t23-/m0/s1