ethyl 5-bromanyl-3-[3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate

Systemtic Name: ethyl 5-bromanyl-3-[3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate Openeye Name: ethyl 3-[3-(4-benzylpiperidin-1-ium-1-yl)propanoylamino]-5-bromo-1H-indole-2-carboxylate CAS Name: 5-bromo-3-[[1-oxo-3-[4-(phenylmethyl)-1-piperidin-1-iumyl]propyl]amino]-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-[3-(4-benzylpiperidin-1-ium-1-yl)propanoylamino]-5-bromo-1H-indole-2-carboxylate Traditional Name: 3-[3-(4-benzylpiperidin-1-ium-1-yl)propanoylamino]-5-bromo-1H-indole-2-carboxylic acid ethyl ester Formula: C26H31BrN3O3+ MolecularWeight: 513.44664

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CC[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CC[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H30BrN3O3/c1-2-33-26(32)25-24(21-17-20(27)8-9-22(21)28-25)29-23(31)12-15-30-13-10-19(11-14-30)16-18-6-4-3-5-7-18/h3-9,17,19,28H,2,10-16H2,1H3,(H,29,31)/p+1