N-[(3R,4R)-1-(1H-indol-3-ylmethyl)-4-oxidanyl-azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide

Systemtic Name: N-[(3R,4R)-1-(1H-indol-3-ylmethyl)-4-oxidanyl-azepan-1-ium-3-yl]-4-phenylmethoxy-benzamide Openeye Name: 4-benzyloxy-N-[(3R,4R)-4-hydroxy-1-(1H-indol-3-ylmethyl)azepan-1-ium-3-yl]benzamide CAS Name: N-[(3R,4R)-4-hydroxy-1-(1H-indol-3-ylmethyl)-3-azepan-1-iumyl]-4-phenylmethoxybenzamide IUPAC Name: N-[(3R,4R)-4-hydroxy-1-(1H-indol-3-ylmethyl)azepan-1-ium-3-yl]-4-phenylmethoxybenzamide Traditional Name: 4-benzoxy-N-[(3R,4R)-4-hydroxy-1-(1H-indol-3-ylmethyl)azepan-1-ium-3-yl]benzamide Formula: C29H32N3O3+ MolecularWeight: 470.58268

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(C[NH+](C1)CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)O

Isomeric SMILES

C1C[C@H]([C@@H](C[NH+](C1)CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)O

InChI

InChI=1S/C29H31N3O3/c33-28-11-6-16-32(18-23-17-30-26-10-5-4-9-25(23)26)19-27(28)31-29(34)22-12-14-24(15-13-22)35-20-21-7-2-1-3-8-21/h1-5,7-10,12-15,17,27-28,30,33H,6,11,16,18-20H2,(H,31,34)/p+1/t27-,28-/m1/s1