5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C20H15N3O3 — CID 3110612

IUPAC5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1
InChIInChI=1S/C20H15N3O3/c24-18-16(19(25)22-20(26)21-18)10-14-12-23(11-13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h1-10,12H,11H2,(H2,21,22,24,25,26)
InChIKeyFPGWJDJJATWIGG-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.44
Rot. Bonds3

About 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3110612) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3110612
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1
InChIInChI=1S/C20H15N3O3/c24-18-16(19(25)22-20(26)21-18)10-14-12-23(11-13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h1-10,12H,11H2,(H2,21,22,24,25,26)
InChIKeyFPGWJDJJATWIGG-UHFFFAOYSA-N
XLogP2.44
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3110612) is 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1.
What is the InChIKey of 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FPGWJDJJATWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-18-16(19(25)22-20(26)21-18)10-14-12-23(11-13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h1-10,12H,11H2,(H2,21,22,24,25,26).
What are the key properties of 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 345.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3110612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).