1-butyl-4-chloro-7-fluoroindole-2,3-dione

C12H11ClFNO2 — CID 61358887

IUPAC1-butyl-4-chloro-7-fluoroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C12H11ClFNO2/c1-2-3-6-15-10-8(14)5-4-7(13)9(10)11(16)12(15)17/h4-5H,2-3,6H2,1H3
InChIKeyAJWQAAHNWAFRJZ-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.81
Rot. Bonds3

About 1-butyl-4-chloro-7-fluoroindole-2,3-dione

1-butyl-4-chloro-7-fluoroindole-2,3-dione (PubChem CID 61358887) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 1-butyl-4-chloro-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-butyl-4-chloro-7-fluoroindole-2,3-dione
PubChem CID61358887
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name1-butyl-4-chloro-7-fluoroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C12H11ClFNO2/c1-2-3-6-15-10-8(14)5-4-7(13)9(10)11(16)12(15)17/h4-5H,2-3,6H2,1H3
InChIKeyAJWQAAHNWAFRJZ-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.81
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

1-(4-Chlorobenzyl)-1H-indole-2,3-dione
CID 277990
4-Chloroisatin
CID 96047
4-Chloro-7-methyl isatin
CID 1810509
6-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
CID 4513067
1-Butyl-5-chloroindoline-2,3-dione
CID 4736862
5-Chloro-1-methylindole-2,3-dione
CID 108941
5-fluoro-1-methyl-1H-indole-2,3-dione
CID 1818553
7-Chloro-1-methyl-1H-indole-2,3-dione
CID 11845968
1-[2-(4-chlorophenyl)-2-oxoethyl]-1H-indole-2,3-dione
CID 2247580
5-chloro-1-(2-phenylethyl)-1H-indole-2,3-dione
CID 2930041
5-chloro-1-propyl-1H-indole-2,3-dione
CID 2988281
1-benzyl-5-chloro-2,3-dihydro-1H-indole-2,3-dione
CID 3704739

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloro-7-fluoroindole-2,3-dione?
The IUPAC name of 1-butyl-4-chloro-7-fluoroindole-2,3-dione (CID 61358887) is 1-butyl-4-chloro-7-fluoroindole-2,3-dione.
What is the SMILES notation for 1-butyl-4-chloro-7-fluoroindole-2,3-dione?
The canonical SMILES for 1-butyl-4-chloro-7-fluoroindole-2,3-dione is CCCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21.
What is the InChIKey of 1-butyl-4-chloro-7-fluoroindole-2,3-dione?
The InChIKey is AJWQAAHNWAFRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-2-3-6-15-10-8(14)5-4-7(13)9(10)11(16)12(15)17/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-butyl-4-chloro-7-fluoroindole-2,3-dione?
1-butyl-4-chloro-7-fluoroindole-2,3-dione has a molecular weight of 255.68 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloro-7-fluoroindole-2,3-dione is sourced from PubChem (CID 61358887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).