ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate

C21H21N3O5 — CID 59170392

IUPACethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
SMILESCCOC(=O)COc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-3-28-16(25)12-29-21-18-15(9-10-23-21)24(11-14-7-5-4-6-8-14)13(2)17(18)19(26)20(22)27/h4-10H,3,11-12H2,1-2H3,(H2,22,27)
InChIKeyZOGIGQXQCGQATB-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.00
Rot. Bonds8

About ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate

ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate (PubChem CID 59170392) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
PubChem CID59170392
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
SMILESCCOC(=O)COc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-3-28-16(25)12-29-21-18-15(9-10-23-21)24(11-14-7-5-4-6-8-14)13(2)17(18)19(26)20(22)27/h4-10H,3,11-12H2,1-2H3,(H2,22,27)
InChIKeyZOGIGQXQCGQATB-UHFFFAOYSA-N
XLogP2.00
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
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
3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid
CID 58895958
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
CID 16656999
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate?
The IUPAC name of ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate (CID 59170392) is ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate?
The canonical SMILES for ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate is CCOC(=O)COc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate?
The InChIKey is ZOGIGQXQCGQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-28-16(25)12-29-21-18-15(9-10-23-21)24(11-14-7-5-4-6-8-14)13(2)17(18)19(26)20(22)27/h4-10H,3,11-12H2,1-2H3,(H2,22,27).
What are the key properties of ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate?
ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate has a molecular weight of 395.42 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate is sourced from PubChem (CID 59170392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).