2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid

C12H9N3O3 — CID 71009231

IUPAC2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2nc(C#N)ccc12
InChIInChI=1S/C12H9N3O3/c1-7(16)10-5-15(6-11(17)18)12-9(10)3-2-8(4-13)14-12/h2-3,5H,6H2,1H3,(H,17,18)
InChIKeyCJHYRSVACHBIOY-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.20
Rot. Bonds3

About 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid

2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid (PubChem CID 71009231) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid
PubChem CID71009231
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2nc(C#N)ccc12
InChIInChI=1S/C12H9N3O3/c1-7(16)10-5-15(6-11(17)18)12-9(10)3-2-8(4-13)14-12/h2-3,5H,6H2,1H3,(H,17,18)
InChIKeyCJHYRSVACHBIOY-UHFFFAOYSA-N
XLogP1.20
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid (CID 71009231) is 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid is CC(=O)c1cn(CC(=O)O)c2nc(C#N)ccc12.
What is the InChIKey of 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid?
The InChIKey is CJHYRSVACHBIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-7(16)10-5-15(6-11(17)18)12-9(10)3-2-8(4-13)14-12/h2-3,5H,6H2,1H3,(H,17,18).
What are the key properties of 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid?
2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-cyanopyrrolo[2,3-b]pyridin-1-yl)acetic acid is sourced from PubChem (CID 71009231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).