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

C13H12ClN5O4 — CID 67046253

IUPAC2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.Cl
InChIInChI=1S/C13H11N5O4.ClH/c1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;/h3-5,14H,1-2H3,(H,20,21);1H
InChIKeyITEAKHKYHAINHT-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.15
Rot. Bonds4

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

2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride (PubChem CID 67046253) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride
PubChem CID67046253
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC Name2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.Cl
InChIInChI=1S/C13H11N5O4.ClH/c1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;/h3-5,14H,1-2H3,(H,20,21);1H
InChIKeyITEAKHKYHAINHT-UHFFFAOYSA-N
XLogP1.15
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride?
The IUPAC name of 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride (CID 67046253) is 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride.
What is the SMILES notation for 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride?
The canonical SMILES for 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.Cl.
What is the InChIKey of 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride?
The InChIKey is ITEAKHKYHAINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4.ClH/c1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;/h3-5,14H,1-2H3,(H,20,21);1H.
What are the key properties of 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride?
2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride has a molecular weight of 337.72 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydrochloride is sourced from PubChem (CID 67046253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).