(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one

C23H25NO — CID 10177034

IUPAC(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one
SMILESO=C1/C(=C\CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C23H25NO/c25-23-21(16-20-8-4-5-9-22(20)23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19/h1-9,11,18H,10,12-17H2/b21-11-
InChIKeyRTULYUJSQSBPGZ-NHDPSOOVSA-N
MW331.46 g/mol
LogP4.65
Rot. Bonds4

About (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one

(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one (PubChem CID 10177034) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one
PubChem CID10177034
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one
SMILESO=C1/C(=C\CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C23H25NO/c25-23-21(16-20-8-4-5-9-22(20)23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19/h1-9,11,18H,10,12-17H2/b21-11-
InChIKeyRTULYUJSQSBPGZ-NHDPSOOVSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one (CID 10177034) is (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one is O=C1/C(=C\CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21.
What is the InChIKey of (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one?
The InChIKey is RTULYUJSQSBPGZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H25NO/c25-23-21(16-20-8-4-5-9-22(20)23)11-10-18-12-14-24(15-13-18)17-19-6-2-1-3-7-19/h1-9,11,18H,10,12-17H2/b21-11-.
What are the key properties of (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one?
(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one has a molecular weight of 331.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one is sourced from PubChem (CID 10177034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).