2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

C26H23N3O5 — CID 16656999

IUPAC2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-2-19-22(24(32)25(27)33)23-20(12-13-28-26(23)34-15-21(30)31)29(19)14-17-10-6-7-11-18(17)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H2,27,33)(H,30,31)
InChIKeyPLRSDCZTAZKUKH-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.45
Rot. Bonds9

About 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (PubChem CID 16656999) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
PubChem CID16656999
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C26H23N3O5/c1-2-19-22(24(32)25(27)33)23-20(12-13-28-26(23)34-15-21(30)31)29(19)14-17-10-6-7-11-18(17)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H2,27,33)(H,30,31)
InChIKeyPLRSDCZTAZKUKH-UHFFFAOYSA-N
XLogP3.45
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.45
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-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (CID 16656999) is 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The InChIKey is PLRSDCZTAZKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-2-19-22(24(32)25(27)33)23-20(12-13-28-26(23)34-15-21(30)31)29(19)14-17-10-6-7-11-18(17)16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H2,27,33)(H,30,31).
What are the key properties of 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is sourced from PubChem (CID 16656999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).