1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione

C13H10F3NO4 — CID 107507833

IUPAC1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
SMILESCOCC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H10F3NO4/c1-21-6-8(18)5-17-10-3-2-7(13(14,15)16)4-9(10)11(19)12(17)20/h2-4H,5-6H2,1H3
InChIKeyHESSFJYJYSXYDI-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.45
Rot. Bonds4

About 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione

1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione (PubChem CID 107507833) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione.

Molecular Properties

Compound Name1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
PubChem CID107507833
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
SMILESCOCC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H10F3NO4/c1-21-6-8(18)5-17-10-3-2-7(13(14,15)16)4-9(10)11(19)12(17)20/h2-4H,5-6H2,1H3
InChIKeyHESSFJYJYSXYDI-UHFFFAOYSA-N
XLogP1.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione?
The IUPAC name of 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione (CID 107507833) is 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione.
What is the SMILES notation for 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione?
The canonical SMILES for 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione is COCC(=O)CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione?
The InChIKey is HESSFJYJYSXYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-21-6-8(18)5-17-10-3-2-7(13(14,15)16)4-9(10)11(19)12(17)20/h2-4H,5-6H2,1H3.
What are the key properties of 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione?
1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione has a molecular weight of 301.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione is sourced from PubChem (CID 107507833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).