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

C42H42N6O10 — CID 161457941

About 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

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 (PubChem CID 161457941) has the molecular formula C42H42N6O10 and a molecular weight of 790.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161457941
• Molecular Formula: C42H42N6O10
• Molecular Weight: 790.83 g/mol
• Exact Mass: 790.30
• IUPAC Name: 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
• SMILES: CCOC(=O)COc1nccc2c1c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5.C20H19N3O5/c1-3-15-18(20(27)21(23)28)19-16(25(15)12-14-8-6-5-7-9-14)10-11-24-22(19)30-13-17(26)29-4-2;1-2-13-16(18(26)19(21)27)17-14(8-9-22-20(17)28-11-15(24)25)23(13)10-12-6-4-3-5-7-12/h5-11H,3-4,12-13H2,1-2H3,(H2,23,28);3-9H,2,10-11H2,1H3,(H2,21,27)(H,24,25)
• InChIKey: WBKGAWFRISVMTQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 238.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.83
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)COc1nccc2c1c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is WBKGAWFRISVMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.C20H19N3O5/c1-3-15-18(20(27)21(23)28)19-16(25(15)12-14-8-6-5-7-9-14)10-11-24-22(19)30-13-17(26)29-4-2;1-2-13-16(18(26)19(21)27)17-14(8-9-22-20(17)28-11-15(24)25)23(13)10-12-6-4-3-5-7-12/h5-11H,3-4,12-13H2,1-2H3,(H2,23,28);3-9H,2,10-11H2,1H3,(H2,21,27)(H,24,25).

What are the key properties of 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?

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 has a molecular weight of 790.83 g/mol, XLogP of 4.04, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161457941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).