2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate

C9H5N2O3- — CID 22476269

IUPAC2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate
SMILESO=C([O-])C(=O)c1c[nH]c2cccnc12
InChIInChI=1S/C9H6N2O3/c12-8(9(13)14)5-4-11-6-2-1-3-10-7(5)6/h1-4,11H,(H,13,14)/p-1
InChIKeyKZECFOSVDBEZOG-UHFFFAOYSA-M
MW189.15 g/mol
LogP-0.50
Rot. Bonds2

About 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate

2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate (PubChem CID 22476269) has the molecular formula C9H5N2O3- and a molecular weight of 189.15 g/mol. Its IUPAC name is 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate.

Molecular Properties

Compound Name2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate
PubChem CID22476269
Molecular FormulaC9H5N2O3-
Molecular Weight189.15 g/mol
Exact Mass189.03
IUPAC Name2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate
SMILESO=C([O-])C(=O)c1c[nH]c2cccnc12
InChIInChI=1S/C9H6N2O3/c12-8(9(13)14)5-4-11-6-2-1-3-10-7(5)6/h1-4,11H,(H,13,14)/p-1
InChIKeyKZECFOSVDBEZOG-UHFFFAOYSA-M
XLogP-0.50
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
CID 82411246
piperidin-3-yl(1H-pyrrolo[3,2-b]pyridin-3-yl)methanone
CID 84692756
N,N-dimethyl-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetamide
CID 57421416
1H-indol-3-yl(pyridin-2-yl)methanone
CID 3820978
sodium 1H-indole-3-carboxylate
CID 23698293
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
3-propyl-1H-pyrrolo[3,2-b]pyridine
CID 23521600
CID 157118348
CID 157118348
1H-pyrrolo[3,2-b]pyridin-3-yl-[4-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 136557542
N-cyclopropyl-N-(1-methylsulfonylpropan-2-yl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 154755226
2-oxo-2-(2-oxo-1H-pyridin-3-yl)acetate
CID 7220786
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate?
The IUPAC name of 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate (CID 22476269) is 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate.
What is the SMILES notation for 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate?
The canonical SMILES for 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate is O=C([O-])C(=O)c1c[nH]c2cccnc12.
What is the InChIKey of 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate?
The InChIKey is KZECFOSVDBEZOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6N2O3/c12-8(9(13)14)5-4-11-6-2-1-3-10-7(5)6/h1-4,11H,(H,13,14)/p-1.
What are the key properties of 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate?
2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate has a molecular weight of 189.15 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate is sourced from PubChem (CID 22476269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).