5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one

C23H26N2O2 — CID 178159387

IUPAC5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCCOc1ccc2c(c1)CC(=Cc1ccc(N3CCN(C)CC3)cc1)C2=O
InChIInChI=1S/C23H26N2O2/c1-3-27-21-8-9-22-18(16-21)15-19(23(22)26)14-17-4-6-20(7-5-17)25-12-10-24(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyREBDDZXUYHVJNJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.66
Rot. Bonds4

About 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one

5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 178159387) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
PubChem CID178159387
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCCOc1ccc2c(c1)CC(=Cc1ccc(N3CCN(C)CC3)cc1)C2=O
InChIInChI=1S/C23H26N2O2/c1-3-27-21-8-9-22-18(16-21)15-19(23(22)26)14-17-4-6-20(7-5-17)25-12-10-24(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyREBDDZXUYHVJNJ-UHFFFAOYSA-N
XLogP3.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-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-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one (CID 178159387) is 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one is CCOc1ccc2c(c1)CC(=Cc1ccc(N3CCN(C)CC3)cc1)C2=O.
What is the InChIKey of 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is REBDDZXUYHVJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-27-21-8-9-22-18(16-21)15-19(23(22)26)14-17-4-6-20(7-5-17)25-12-10-24(2)11-13-25/h4-9,14,16H,3,10-13,15H2,1-2H3.
What are the key properties of 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one?
5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 362.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 178159387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).