trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate

C22H22N2O5 — CID 56925188

IUPACtrideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])n2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)OC([2H])([2H])[2H])cccc32)c([2H])c1[2H]
InChIInChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)/i2D3,4D,5D,6D,8D,9D,12D2
InChIKeyVJYDOJXJUCJUHL-JNMYLXLSSA-N
MW404.49 g/mol
LogP2.47
Rot. Bonds9

About trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate

trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (PubChem CID 56925188) has the molecular formula C22H22N2O5 and a molecular weight of 404.49 g/mol. Its IUPAC name is trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.

Molecular Properties

Compound Nametrideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
PubChem CID56925188
Molecular FormulaC22H22N2O5
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Nametrideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])n2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)OC([2H])([2H])[2H])cccc32)c([2H])c1[2H]
InChIInChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)/i2D3,4D,5D,6D,8D,9D,12D2
InChIKeyVJYDOJXJUCJUHL-JNMYLXLSSA-N
XLogP2.47
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
formamide;methyl 2-[3-acetyl-2-ethyl-1-[(E)-2-methylbut-2-enyl]indol-4-yl]oxyacetate;prop-1-ene
CID 142170560
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
CID 142170559
2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 91259942
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The IUPAC name of trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (CID 56925188) is trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.
What is the SMILES notation for trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The canonical SMILES for trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is [2H]c1c([2H])c([2H])c(C([2H])([2H])n2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)OC([2H])([2H])[2H])cccc32)c([2H])c1[2H].
What is the InChIKey of trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The InChIKey is VJYDOJXJUCJUHL-JNMYLXLSSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)/i2D3,4D,5D,6D,8D,9D,12D2.
What are the key properties of trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate has a molecular weight of 404.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is sourced from PubChem (CID 56925188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).