ethyl 5-bromanyl-3-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate

Systemtic Name: ethyl 5-bromanyl-3-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate Openeye Name: ethyl 5-bromo-3-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate CAS Name: 5-bromo-3-[[3-[(3S)-3-methyl-1-piperidin-1-iumyl]-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 5-bromo-3-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylate Traditional Name: 5-bromo-3-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoylamino]-1H-indole-2-carboxylic acid ethyl ester Formula: C20H27BrN3O3+ MolecularWeight: 437.35068

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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+]3CCCC(C3)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CC[NH+]3CCC[C@@H](C3)C

InChI

InChI=1S/C20H26BrN3O3/c1-3-27-20(26)19-18(15-11-14(21)6-7-16(15)22-19)23-17(25)8-10-24-9-4-5-13(2)12-24/h6-7,11,13,22H,3-5,8-10,12H2,1-2H3,(H,23,25)/p+1/t13-/m0/s1