2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione

C25H21N3O2 — CID 127050946

IUPAC2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H21N3O2/c29-24-20-5-1-2-6-21(20)25(30)22(24)17-18-8-10-19(11-9-18)27-13-15-28(16-14-27)23-7-3-4-12-26-23/h1-12,17H,13-16H2
InChIKeyKATSAUONYMCTIF-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.87
Rot. Bonds3

About 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione

2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione (PubChem CID 127050946) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione
PubChem CID127050946
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H21N3O2/c29-24-20-5-1-2-6-21(20)25(30)22(24)17-18-8-10-19(11-9-18)27-13-15-28(16-14-27)23-7-3-4-12-26-23/h1-12,17H,13-16H2
InChIKeyKATSAUONYMCTIF-UHFFFAOYSA-N
XLogP3.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione (CID 127050946) is 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione?
The InChIKey is KATSAUONYMCTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-24-20-5-1-2-6-21(20)25(30)22(24)17-18-8-10-19(11-9-18)27-13-15-28(16-14-27)23-7-3-4-12-26-23/h1-12,17H,13-16H2.
What are the key properties of 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione?
2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 127050946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).