(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C24H25NO2 — CID 147326236

IUPAC(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCCC3)ccc21
InChIInChI=1S/C24H25NO2/c26-22-15-18-6-2-3-7-20(18)23(22)24-21-9-8-17(14-19(21)16-27-24)10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2/b24-23+
InChIKeyDATVBNJVRWFHRB-WCWDXBQESA-N
MW359.47 g/mol
LogP4.24
Rot. Bonds3

About (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147326236) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147326236
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCCC3)ccc21
InChIInChI=1S/C24H25NO2/c26-22-15-18-6-2-3-7-20(18)23(22)24-21-9-8-17(14-19(21)16-27-24)10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2/b24-23+
InChIKeyDATVBNJVRWFHRB-WCWDXBQESA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.24
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-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147326236) is (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCCCC3)ccc21.
What is the InChIKey of (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is DATVBNJVRWFHRB-WCWDXBQESA-N. The full InChI is InChI=1S/C24H25NO2/c26-22-15-18-6-2-3-7-20(18)23(22)24-21-9-8-17(14-19(21)16-27-24)10-13-25-11-4-1-5-12-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2/b24-23+.
What are the key properties of (3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 359.47 g/mol, XLogP of 4.24, 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-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).