(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one

C23H25NO2 — CID 10521609

IUPAC(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+
InChIKeyCNIWTTNRVIMZIP-DEDYPNTBSA-N
MW347.46 g/mol
LogP4.27
Rot. Bonds4

About (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one

(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one (PubChem CID 10521609) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one
PubChem CID10521609
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+
InChIKeyCNIWTTNRVIMZIP-DEDYPNTBSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one (CID 10521609) is (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one is COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one?
The InChIKey is CNIWTTNRVIMZIP-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+.
What are the key properties of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one?
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5-methoxy-3H-inden-1-one is sourced from PubChem (CID 10521609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).