methyl 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-1,4-dimethyl-indole-2-carboxylate

Systemtic Name: methyl 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-1,4-dimethyl-indole-2-carboxylate Openeye Name: methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-1,4-dimethyl-indole-2-carboxylate CAS Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-1,4-dimethyl-2-indolecarboxylic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-1,4-dimethylindole-2-carboxylate Traditional Name: 1,4-dimethyl-3-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]indole-2-carboxylic acid methyl ester Formula: C26H31N4O5+ MolecularWeight: 479.54814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC=C1)N(C(=C2NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)OC)C

Isomeric SMILES

CC1=C2C(=CC=C1)N(C(=C2NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)OC)C

InChI

InChI=1S/C26H30N4O5/c1-17-5-4-6-19-23(17)24(25(28(19)2)26(32)33-3)27-22(31)15-30-11-9-29(10-12-30)14-18-7-8-20-21(13-18)35-16-34-20/h4-8,13H,9-12,14-16H2,1-3H3,(H,27,31)/p+1