4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one

C13H19NO3S — CID 123303619

IUPAC4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1ccn(S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-9(2)13(11(4)15)10(3)12-6-7-14(8-12)18(5,16)17/h6-9H,1-5H3
InChIKeyUPOXFWAIUIKGRS-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.31
Rot. Bonds4

About 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one

4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one (PubChem CID 123303619) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one.

Molecular Properties

Compound Name4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one
PubChem CID123303619
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one
SMILESCC(=O)C(=C(C)c1ccn(S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-9(2)13(11(4)15)10(3)12-6-7-14(8-12)18(5,16)17/h6-9H,1-5H3
InChIKeyUPOXFWAIUIKGRS-UHFFFAOYSA-N
XLogP2.31
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one?
The IUPAC name of 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one (CID 123303619) is 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one.
What is the SMILES notation for 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one?
The canonical SMILES for 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one is CC(=O)C(=C(C)c1ccn(S(C)(=O)=O)c1)C(C)C.
What is the InChIKey of 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one?
The InChIKey is UPOXFWAIUIKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)13(11(4)15)10(3)12-6-7-14(8-12)18(5,16)17/h6-9H,1-5H3.
What are the key properties of 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one?
4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one has a molecular weight of 269.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpyrrol-3-yl)-3-propan-2-ylpent-3-en-2-one is sourced from PubChem (CID 123303619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).