5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione

C13H13BrFNO3 — CID 106453668

IUPAC5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
SMILESCCCOCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H13BrFNO3/c1-2-4-19-5-3-16-11-7-10(15)9(14)6-8(11)12(17)13(16)18/h6-7H,2-5H2,1H3
InChIKeyDOGXMRWLXUJXSZ-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.54
Rot. Bonds5

About 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione

5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione (PubChem CID 106453668) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
PubChem CID106453668
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
SMILESCCCOCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H13BrFNO3/c1-2-4-19-5-3-16-11-7-10(15)9(14)6-8(11)12(17)13(16)18/h6-7H,2-5H2,1H3
InChIKeyDOGXMRWLXUJXSZ-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione (CID 106453668) is 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione is CCCOCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione?
The InChIKey is DOGXMRWLXUJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-2-4-19-5-3-16-11-7-10(15)9(14)6-8(11)12(17)13(16)18/h6-7H,2-5H2,1H3.
What are the key properties of 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione?
5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione has a molecular weight of 330.15 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione is sourced from PubChem (CID 106453668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).