2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate

C22H24N2O5 — CID 174596485

IUPAC2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
SMILESCCc1c(C(=O)C(N)=O)c2c(O)cccc2n1Cc1ccccc1.COC(C)=O
InChIInChI=1S/C19H18N2O3.C3H6O2/c1-2-13-17(18(23)19(20)24)16-14(9-6-10-15(16)22)21(13)11-12-7-4-3-5-8-12;1-3(4)5-2/h3-10,22H,2,11H2,1H3,(H2,20,24);1-2H3
InChIKeyQLJRIQGEVRVTNB-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.80
Rot. Bonds5

About 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate

2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate (PubChem CID 174596485) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate.

Molecular Properties

Compound Name2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
PubChem CID174596485
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
SMILESCCc1c(C(=O)C(N)=O)c2c(O)cccc2n1Cc1ccccc1.COC(C)=O
InChIInChI=1S/C19H18N2O3.C3H6O2/c1-2-13-17(18(23)19(20)24)16-14(9-6-10-15(16)22)21(13)11-12-7-4-3-5-8-12;1-3(4)5-2/h3-10,22H,2,11H2,1H3,(H2,20,24);1-2H3
InChIKeyQLJRIQGEVRVTNB-UHFFFAOYSA-N
XLogP2.80
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
CID 10788995
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
CID 70133306
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;ethyl 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 161457941
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate?
The IUPAC name of 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate (CID 174596485) is 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate.
What is the SMILES notation for 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate?
The canonical SMILES for 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate is CCc1c(C(=O)C(N)=O)c2c(O)cccc2n1Cc1ccccc1.COC(C)=O.
What is the InChIKey of 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate?
The InChIKey is QLJRIQGEVRVTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C3H6O2/c1-2-13-17(18(23)19(20)24)16-14(9-6-10-15(16)22)21(13)11-12-7-4-3-5-8-12;1-3(4)5-2/h3-10,22H,2,11H2,1H3,(H2,20,24);1-2H3.
What are the key properties of 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate?
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate has a molecular weight of 396.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate is sourced from PubChem (CID 174596485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).