3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C12H12N4O2 — CID 69010992

IUPAC3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCC(=O)Nc1cnc2[nH]cc(C=CC(N)=O)c2c1
InChIInChI=1S/C12H12N4O2/c1-7(17)16-9-4-10-8(2-3-11(13)18)5-14-12(10)15-6-9/h2-6H,1H3,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyRLLKFRIYONTPRA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.02
Rot. Bonds3

About 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69010992) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID69010992
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCC(=O)Nc1cnc2[nH]cc(C=CC(N)=O)c2c1
InChIInChI=1S/C12H12N4O2/c1-7(17)16-9-4-10-8(2-3-11(13)18)5-14-12(10)15-6-9/h2-6H,1H3,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyRLLKFRIYONTPRA-UHFFFAOYSA-N
XLogP1.02
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 69010992) is 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is CC(=O)Nc1cnc2[nH]cc(C=CC(N)=O)c2c1.
What is the InChIKey of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is RLLKFRIYONTPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-7(17)16-9-4-10-8(2-3-11(13)18)5-14-12(10)15-6-9/h2-6H,1H3,(H2,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 244.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69010992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).