methyl (2S)-2-[2-(azocan-1-ium-1-yl)ethanoylamino]-3-(1H-indol-3-yl)propanoate

Systemtic Name: methyl (2S)-2-[2-(azocan-1-ium-1-yl)ethanoylamino]-3-(1H-indol-3-yl)propanoate Openeye Name: methyl (2S)-2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate CAS Name: (2S)-2-[[2-(1-azocan-1-iumyl)-1-oxoethyl]amino]-3-(1H-indol-3-yl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate Traditional Name: (2S)-2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propionic acid methyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C[NH+]3CCCCCCC3

Isomeric SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C[NH+]3CCCCCCC3

InChI

InChI=1S/C21H29N3O3/c1-27-21(26)19(13-16-14-22-18-10-6-5-9-17(16)18)23-20(25)15-24-11-7-3-2-4-8-12-24/h5-6,9-10,14,19,22H,2-4,7-8,11-13,15H2,1H3,(H,23,25)/p+1/t19-/m0/s1