(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C24H24FNO2 — CID 158102861

IUPAC(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCC(F)C3)ccc21
InChIInChI=1S/C24H24FNO2/c25-19-5-3-10-26(14-19)11-9-16-7-8-21-18(12-16)15-28-24(21)23-20-6-2-1-4-17(20)13-22(23)27/h1-2,4,6-8,12,19H,3,5,9-11,13-15H2/b24-23+
InChIKeyFPMCCDPEDXTKQF-WCWDXBQESA-N
MW377.46 g/mol
LogP4.19
Rot. Bonds3

About (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 158102861) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID158102861
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCC(F)C3)ccc21
InChIInChI=1S/C24H24FNO2/c25-19-5-3-10-26(14-19)11-9-16-7-8-21-18(12-16)15-28-24(21)23-20-6-2-1-4-17(20)13-22(23)27/h1-2,4,6-8,12,19H,3,5,9-11,13-15H2/b24-23+
InChIKeyFPMCCDPEDXTKQF-WCWDXBQESA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 158102861) is (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCC(F)C3)ccc21.
What is the InChIKey of (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is FPMCCDPEDXTKQF-WCWDXBQESA-N. The full InChI is InChI=1S/C24H24FNO2/c25-19-5-3-10-26(14-19)11-9-16-7-8-21-18(12-16)15-28-24(21)23-20-6-2-1-4-17(20)13-22(23)27/h1-2,4,6-8,12,19H,3,5,9-11,13-15H2/b24-23+.
What are the key properties of (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 377.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 158102861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).