5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one

C22H26ClN3O — CID 164614709

IUPAC5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H26ClN3O/c23-19-7-8-20-18(16-19)15-17(22(20)27)5-2-4-10-25-11-13-26(14-12-25)21-6-1-3-9-24-21/h1,3,6-9,16-17H,2,4-5,10-15H2
InChIKeyYQSDVKUMLQLWSX-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.08
Rot. Bonds6

About 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one

5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one (PubChem CID 164614709) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one
PubChem CID164614709
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H26ClN3O/c23-19-7-8-20-18(16-19)15-17(22(20)27)5-2-4-10-25-11-13-26(14-12-25)21-6-1-3-9-24-21/h1,3,6-9,16-17H,2,4-5,10-15H2
InChIKeyYQSDVKUMLQLWSX-UHFFFAOYSA-N
XLogP4.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one (CID 164614709) is 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one is O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one?
The InChIKey is YQSDVKUMLQLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-19-7-8-20-18(16-19)15-17(22(20)27)5-2-4-10-25-11-13-26(14-12-25)21-6-1-3-9-24-21/h1,3,6-9,16-17H,2,4-5,10-15H2.
What are the key properties of 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one?
5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one has a molecular weight of 383.92 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 164614709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).