1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone

C13H13ClN2O — CID 162189187

IUPAC1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone
SMILESCC(=O)C1(c2c(Cl)cnc3[nH]ccc23)CCC1
InChIInChI=1S/C13H13ClN2O/c1-8(17)13(4-2-5-13)11-9-3-6-15-12(9)16-7-10(11)14/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyZQBKPRFEVJGQTD-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.23
Rot. Bonds2

About 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone

1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone (PubChem CID 162189187) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone
PubChem CID162189187
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone
SMILESCC(=O)C1(c2c(Cl)cnc3[nH]ccc23)CCC1
InChIInChI=1S/C13H13ClN2O/c1-8(17)13(4-2-5-13)11-9-3-6-15-12(9)16-7-10(11)14/h3,6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyZQBKPRFEVJGQTD-UHFFFAOYSA-N
XLogP3.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone?
The IUPAC name of 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone (CID 162189187) is 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone.
What is the SMILES notation for 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone?
The canonical SMILES for 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone is CC(=O)C1(c2c(Cl)cnc3[nH]ccc23)CCC1.
What is the InChIKey of 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone?
The InChIKey is ZQBKPRFEVJGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8(17)13(4-2-5-13)11-9-3-6-15-12(9)16-7-10(11)14/h3,6-7H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone?
1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone has a molecular weight of 248.71 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclobutyl]ethanone is sourced from PubChem (CID 162189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).