(2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate

Systemtic Name: (2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate Openeye Name: (2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate CAS Name: (2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate Traditional Name: (2S)-3-(1H-indol-3-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propionate Formula: C17H21N3O2 MolecularWeight: 299.36754

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=[NH+]CC1)NC(CC2=CNC3=CC=CC=C32)C(=O)[O-]

Isomeric SMILES

C1CCC(=[NH+]CC1)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)[O-]

InChI

InChI=1S/C17H21N3O2/c21-17(22)15(20-16-8-2-1-5-9-18-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,11,15,19H,1-2,5,8-10H2,(H,18,20)(H,21,22)/t15-/m0/s1