7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione

C11H7F4NO2S — CID 116616336

IUPAC7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCSC(F)(F)F)c2c(F)cccc21
InChIInChI=1S/C11H7F4NO2S/c12-7-3-1-2-6-8(7)16(10(18)9(6)17)4-5-19-11(13,14)15/h1-3H,4-5H2
InChIKeyZREJWNCXUZARNM-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.61
Rot. Bonds3

About 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione

7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione (PubChem CID 116616336) has the molecular formula C11H7F4NO2S and a molecular weight of 293.24 g/mol. Its IUPAC name is 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
PubChem CID116616336
Molecular FormulaC11H7F4NO2S
Molecular Weight293.24 g/mol
Exact Mass293.01
IUPAC Name7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCSC(F)(F)F)c2c(F)cccc21
InChIInChI=1S/C11H7F4NO2S/c12-7-3-1-2-6-8(7)16(10(18)9(6)17)4-5-19-11(13,14)15/h1-3H,4-5H2
InChIKeyZREJWNCXUZARNM-UHFFFAOYSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.61
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

1-(2-aminoethyl)-7-fluoroindole-2,3-dione
CID 84621035
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 106893794
1-[4-[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]butyl]-7-(trifluoromethyl)indole-2,3-dione
CID 169008038
1-(2-ethylbutyl)-7-fluoroindole-2,3-dione
CID 58101394
1-(cyclopentylmethyl)-7-fluoroindole-2,3-dione
CID 58101411
7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione
CID 58101404
1-[2-(aminomethyl)prop-2-enyl]-7-fluoroindole-2,3-dione
CID 103072739
1-[(2,3-dichlorophenyl)methyl]-7-fluoroindole-2,3-dione
CID 107306780
7-bromo-1-[(2-fluorophenyl)methyl]indole-2,3-dione
CID 60711816
7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
CID 79227870
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235189

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The IUPAC name of 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione (CID 116616336) is 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione.
What is the SMILES notation for 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The canonical SMILES for 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione is O=C1C(=O)N(CCSC(F)(F)F)c2c(F)cccc21.
What is the InChIKey of 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
The InChIKey is ZREJWNCXUZARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO2S/c12-7-3-1-2-6-8(7)16(10(18)9(6)17)4-5-19-11(13,14)15/h1-3H,4-5H2.
What are the key properties of 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione?
7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione has a molecular weight of 293.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione is sourced from PubChem (CID 116616336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).