7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione

C12H9BrFNO3 — CID 62023663

IUPAC7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione
SMILESCC(=O)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C12H9BrFNO3/c1-6(16)2-3-15-10-8(11(17)12(15)18)4-7(14)5-9(10)13/h4-5H,2-3H2,1H3
InChIKeyOIXLPTQIZPRECR-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.10
Rot. Bonds3

About 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione

7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione (PubChem CID 62023663) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione
PubChem CID62023663
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione
SMILESCC(=O)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C12H9BrFNO3/c1-6(16)2-3-15-10-8(11(17)12(15)18)4-7(14)5-9(10)13/h4-5H,2-3H2,1H3
InChIKeyOIXLPTQIZPRECR-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-(2-bromoethyl)-5-fluoroindole-2,3-dione
CID 61356601
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)acetic acid
CID 61355936
7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
CID 61357103
7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione
CID 103034134
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61355939
4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65252928
7-bromo-5-fluoro-1-[3-(propylamino)propyl]indole-2,3-dione
CID 61388284
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
CID 61483091
7-bromo-5-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 61388459
7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
CID 66473136
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
CID 64994842
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-N-cyclopropylacetamide
CID 61357107

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione (CID 62023663) is 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione is CC(=O)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione?
The InChIKey is OIXLPTQIZPRECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-6(16)2-3-15-10-8(11(17)12(15)18)4-7(14)5-9(10)13/h4-5H,2-3H2,1H3.
What are the key properties of 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione?
7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione has a molecular weight of 314.11 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione is sourced from PubChem (CID 62023663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).