(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C24H25NO3 — CID 147071887

IUPAC(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCC(CO)CC3)ccc21
InChIInChI=1S/C24H25NO3/c26-14-16-7-9-25(10-8-16)13-17-5-6-21-19(11-17)15-28-24(21)23-20-4-2-1-3-18(20)12-22(23)27/h1-6,11,16,26H,7-10,12-15H2/b24-23+
InChIKeyBFFDIMDEQJOTGY-WCWDXBQESA-N
MW375.47 g/mol
LogP3.41
Rot. Bonds3

About (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147071887) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147071887
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCC(CO)CC3)ccc21
InChIInChI=1S/C24H25NO3/c26-14-16-7-9-25(10-8-16)13-17-5-6-21-19(11-17)15-28-24(21)23-20-4-2-1-3-18(20)12-22(23)27/h1-6,11,16,26H,7-10,12-15H2/b24-23+
InChIKeyBFFDIMDEQJOTGY-WCWDXBQESA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147071887) is (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCC(CO)CC3)ccc21.
What is the InChIKey of (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is BFFDIMDEQJOTGY-WCWDXBQESA-N. The full InChI is InChI=1S/C24H25NO3/c26-14-16-7-9-25(10-8-16)13-17-5-6-21-19(11-17)15-28-24(21)23-20-4-2-1-3-18(20)12-22(23)27/h1-6,11,16,26H,7-10,12-15H2/b24-23+.
What are the key properties of (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147071887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).