1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one

C14H16N2O — CID 79098182

IUPAC1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCc2ccncc2)c1
InChIInChI=1S/C14H16N2O/c1-2-14(17)13-6-10-16(11-13)9-5-12-3-7-15-8-4-12/h3-4,6-8,10-11H,2,5,9H2,1H3
InChIKeyUFSQKXHHXCLYIN-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.72
Rot. Bonds5

About 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one

1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one (PubChem CID 79098182) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one
PubChem CID79098182
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(CCc2ccncc2)c1
InChIInChI=1S/C14H16N2O/c1-2-14(17)13-6-10-16(11-13)9-5-12-3-7-15-8-4-12/h3-4,6-8,10-11H,2,5,9H2,1H3
InChIKeyUFSQKXHHXCLYIN-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one (CID 79098182) is 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(CCc2ccncc2)c1.
What is the InChIKey of 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one?
The InChIKey is UFSQKXHHXCLYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-14(17)13-6-10-16(11-13)9-5-12-3-7-15-8-4-12/h3-4,6-8,10-11H,2,5,9H2,1H3.
What are the key properties of 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one?
1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).