VXO

5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Created: 2013-12-22
Last modified:  2014-04-28

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count16
2D diagram of VXO
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Chemical Component Summary

Name5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
FormulaC25 H28 N2 O5
Molecular Weight436.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
SMILESCACTVS3.385CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
Canonical SMILESCACTVS3.385 CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
InChIInChI1.03 InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyInChI1.03 MHGZHTDTSPSYHZ-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 72551599