methyl 3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-1H-indole-2-carboxylate

Systemtic Name: methyl 3-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoylamino]-1H-indole-2-carboxylate Openeye Name: methyl 3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate CAS Name: 3-[[1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]amino]-1H-indole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate Traditional Name: 3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylic acid methyl ester Formula: C21H25N5O3+2 MolecularWeight: 395.4549

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H23N5O3/c1-29-21(28)20-19(15-6-2-3-7-16(15)23-20)24-18(27)14-25-10-12-26(13-11-25)17-8-4-5-9-22-17/h2-9,23H,10-14H2,1H3,(H,24,27)/p+2