5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione

C14H15ClFNO2 — CID 79336562

IUPAC5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
SMILESCC(C)(C)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H15ClFNO2/c1-14(2,3)4-5-17-11-7-10(16)9(15)6-8(11)12(18)13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyOYZKNSUTAKHWHG-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.44
Rot. Bonds2

About 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione

5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione (PubChem CID 79336562) has the molecular formula C14H15ClFNO2 and a molecular weight of 283.73 g/mol. Its IUPAC name is 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
PubChem CID79336562
Molecular FormulaC14H15ClFNO2
Molecular Weight283.73 g/mol
Exact Mass283.08
IUPAC Name5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
SMILESCC(C)(C)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H15ClFNO2/c1-14(2,3)4-5-17-11-7-10(16)9(15)6-8(11)12(18)13(17)19/h6-7H,4-5H2,1-3H3
InChIKeyOYZKNSUTAKHWHG-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 79336431
5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
CID 79336013
5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79360398
5-chloro-6-fluoro-1-[(1-methylpyrazol-3-yl)methyl]indole-2,3-dione
CID 82866233
2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 79348912
5-chloro-6-fluoro-1-[(2-fluorophenyl)methyl]indole-2,3-dione
CID 79342057
5-chloro-6-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 79336284
5-chloro-6-fluoro-1-[2-(oxolan-2-yl)ethyl]indole-2,3-dione
CID 79336364
1-(3-bromo-2-hydroxypropyl)-5-chloro-6-fluoroindole-2,3-dione
CID 112560383
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-6-fluoroindole-2,3-dione
CID 79336223
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione?
The IUPAC name of 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione (CID 79336562) is 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione is CC(C)(C)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione?
The InChIKey is OYZKNSUTAKHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2/c1-14(2,3)4-5-17-11-7-10(16)9(15)6-8(11)12(18)13(17)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione?
5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione has a molecular weight of 283.73 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione is sourced from PubChem (CID 79336562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).