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

C13H13BrFNO3 — CID 79360398

IUPAC5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H13BrFNO3/c1-13(2,19)3-4-16-10-6-9(15)8(14)5-7(10)11(17)12(16)18/h5-6,19H,3-4H2,1-2H3
InChIKeyHLOKIBQWGQNODN-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.28
Rot. Bonds3

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

5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (PubChem CID 79360398) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
PubChem CID79360398
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H13BrFNO3/c1-13(2,19)3-4-16-10-6-9(15)8(14)5-7(10)11(17)12(16)18/h5-6,19H,3-4H2,1-2H3
InChIKeyHLOKIBQWGQNODN-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-(2-chloroethyl)-6-fluoroindole-2,3-dione
CID 61358912
6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79361539
5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione
CID 64995372
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide
CID 61360079
5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
CID 113473738
5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61359301
5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
CID 106453668
methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
CID 61358323
5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490653
5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
CID 79336562
5-bromo-6-fluoro-1-[3-(2-methoxyethoxy)propyl]indole-2,3-dione
CID 103410239

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (CID 79360398) is 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione is CC(C)(O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The InChIKey is HLOKIBQWGQNODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-13(2,19)3-4-16-10-6-9(15)8(14)5-7(10)11(17)12(16)18/h5-6,19H,3-4H2,1-2H3.
What are the key properties of 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione has a molecular weight of 330.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione is sourced from PubChem (CID 79360398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).