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

C15H11N3O4 — CID 2177195

IUPAC5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H11N3O4/c1-8(19)18-7-9(10-4-2-3-5-12(10)18)6-11-13(20)16-15(22)17-14(11)21/h2-7H,1H3,(H2,16,17,20,21,22)
InChIKeyAFWXGUGBULJJBI-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.05
Rot. Bonds1

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

5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2177195) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2177195
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H11N3O4/c1-8(19)18-7-9(10-4-2-3-5-12(10)18)6-11-13(20)16-15(22)17-14(11)21/h2-7H,1H3,(H2,16,17,20,21,22)
InChIKeyAFWXGUGBULJJBI-UHFFFAOYSA-N
XLogP1.05
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2177195) is 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC(=O)n1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21.
What is the InChIKey of 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AFWXGUGBULJJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-8(19)18-7-9(10-4-2-3-5-12(10)18)6-11-13(20)16-15(22)17-14(11)21/h2-7H,1H3,(H2,16,17,20,21,22).
What are the key properties of 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 297.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2177195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).