2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

C13H11N5O5 — CID 58026057

About 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (PubChem CID 58026057) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
• PubChem CID: 58026057
• Molecular Formula: C13H11N5O5
• Molecular Weight: 317.26 g/mol
• Exact Mass: 317.08
• IUPAC Name: 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
• SMILES: COc1cnc(-n2cnc(CO)n2)c2[nH]cc(C(=O)C(=O)O)c12
• InChI: InChI=1S/C13H11N5O5/c1-23-7-3-15-12(18-5-16-8(4-19)17-18)10-9(7)6(2-14-10)11(20)13(21)22/h2-3,5,14,19H,4H2,1H3,(H,21,22)
• InChIKey: PBEUANXVCRNDOP-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 143.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.26
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?

The IUPAC name of 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (CID 58026057) is 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is COc1cnc(-n2cnc(CO)n2)c2[nH]cc(C(=O)C(=O)O)c12.

What is the InChIKey of 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?

The InChIKey is PBEUANXVCRNDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-23-7-3-15-12(18-5-16-8(4-19)17-18)10-9(7)6(2-14-10)11(20)13(21)22/h2-3,5,14,19H,4H2,1H3,(H,21,22).

What are the key properties of 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?

2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid has a molecular weight of 317.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 58026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).