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

C20H19N3O5 — CID 16656998

IUPAC2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-2-13-16(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/h3-9H,2,10-11H2,1H3,(H2,21,27)(H,24,25)
InChIKeySLZTVCJHLLSLOO-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.78
Rot. Bonds8

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

2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid (PubChem CID 16656998) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
PubChem CID16656998
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-2-13-16(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/h3-9H,2,10-11H2,1H3,(H2,21,27)(H,24,25)
InChIKeySLZTVCJHLLSLOO-UHFFFAOYSA-N
XLogP1.78
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
The IUPAC name of 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid (CID 16656998) is 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
The canonical SMILES for 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid is 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?
The InChIKey is SLZTVCJHLLSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-2-13-16(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/h3-9H,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?
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid has a molecular weight of 381.39 g/mol, XLogP of 1.78, 8 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-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid is sourced from PubChem (CID 16656998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).