(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one

C25H25NO2 — CID 162102308

IUPAC(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one
SMILESO=C1/C(=C/C2=CCc3ccccc32)Cc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C25H25NO2/c27-24-11-10-21-22(23(24)16-26-12-4-1-5-13-26)15-19(25(21)28)14-18-9-8-17-6-2-3-7-20(17)18/h2-3,6-7,9-11,14,27H,1,4-5,8,12-13,15-16H2/b19-14+
InChIKeyCIHGXLAZFDKDPN-XMHGGMMESA-N
MW371.48 g/mol
LogP4.68
Rot. Bonds3

About (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one

(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one (PubChem CID 162102308) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one
PubChem CID162102308
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one
SMILESO=C1/C(=C/C2=CCc3ccccc32)Cc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C25H25NO2/c27-24-11-10-21-22(23(24)16-26-12-4-1-5-13-26)15-19(25(21)28)14-18-9-8-17-6-2-3-7-20(17)18/h2-3,6-7,9-11,14,27H,1,4-5,8,12-13,15-16H2/b19-14+
InChIKeyCIHGXLAZFDKDPN-XMHGGMMESA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-(1,4-diazepan-1-ylmethyl)-6-hydroxy-2-(3H-inden-1-ylmethylidene)-1-benzofuran-3-one
CID 161320110
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2Z)-2-[(5-amino-3H-inden-1-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 160668750
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4885784
(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
CID 24825644
(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 7095052
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690

Frequently Asked Questions

What is the IUPAC name of (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one?
The IUPAC name of (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one (CID 162102308) is (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one.
What is the SMILES notation for (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one?
The canonical SMILES for (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one is O=C1/C(=C/C2=CCc3ccccc32)Cc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one?
The InChIKey is CIHGXLAZFDKDPN-XMHGGMMESA-N. The full InChI is InChI=1S/C25H25NO2/c27-24-11-10-21-22(23(24)16-26-12-4-1-5-13-26)15-19(25(21)28)14-18-9-8-17-6-2-3-7-20(17)18/h2-3,6-7,9-11,14,27H,1,4-5,8,12-13,15-16H2/b19-14+.
What are the key properties of (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one?
(2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-hydroxy-2-(3H-inden-1-ylmethylidene)-4-(piperidin-1-ylmethyl)-3H-inden-1-one is sourced from PubChem (CID 162102308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).