ethyl 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-5-ethoxy-1H-indole-2-carboxylate

Systemtic Name: ethyl 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-5-ethoxy-1H-indole-2-carboxylate Openeye Name: ethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate CAS Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate Traditional Name: 5-ethoxy-3-[[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylic acid ethyl ester Formula: C27H33N4O6+ MolecularWeight: 509.57412

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)NC(=C2NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)OCC

Isomeric SMILES

CCOC1=CC2=C(C=C1)NC(=C2NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C(=O)OCC

InChI

InChI=1S/C27H32N4O6/c1-3-34-19-6-7-21-20(14-19)25(26(28-21)27(33)35-4-2)29-24(32)16-31-11-9-30(10-12-31)15-18-5-8-22-23(13-18)37-17-36-22/h5-8,13-14,28H,3-4,9-12,15-17H2,1-2H3,(H,29,32)/p+1