methyl 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanoylamino]-5-fluoranyl-1H-indole-2-carboxylate

Systemtic Name: methyl 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanoylamino]-5-fluoranyl-1H-indole-2-carboxylate Openeye Name: methyl 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanoylamino]-5-fluoro-1H-indole-2-carboxylate CAS Name: 3-[[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxopropyl]amino]-5-fluoro-1H-indole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propanoylamino]-5-fluoro-1H-indole-2-carboxylate Traditional Name: 5-fluoro-3-[3-(4-piperonylpiperazin-1-ium-1-yl)propanoylamino]-1H-indole-2-carboxylic acid methyl ester Formula: C25H28FN4O5+ MolecularWeight: 483.512023

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(N1)C=CC(=C2)F)NC(=O)CC[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)C1=C(C2=C(N1)C=CC(=C2)F)NC(=O)CC[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H27FN4O5/c1-33-25(32)24-23(18-13-17(26)3-4-19(18)27-24)28-22(31)6-7-29-8-10-30(11-9-29)14-16-2-5-20-21(12-16)35-15-34-20/h2-5,12-13,27H,6-11,14-15H2,1H3,(H,28,31)/p+1