1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole

C16H12F3NO2S — CID 134946376

IUPAC1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole
SMILESCS(=O)(=O)n1cc(-c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C16H12F3NO2S/c1-23(21,22)20-10-14(13-7-2-3-8-15(13)20)11-5-4-6-12(9-11)16(17,18)19/h2-10H,1H3
InChIKeyJHLFBSAHYGIVGL-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.13
Rot. Bonds2

About 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole

1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole (PubChem CID 134946376) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole
PubChem CID134946376
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole
SMILESCS(=O)(=O)n1cc(-c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C16H12F3NO2S/c1-23(21,22)20-10-14(13-7-2-3-8-15(13)20)11-5-4-6-12(9-11)16(17,18)19/h2-10H,1H3
InChIKeyJHLFBSAHYGIVGL-UHFFFAOYSA-N
XLogP4.13
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5358
1-(Phenylsulfonyl)-1H-indole
CID 315017
1-Phenyl-1H-indole
CID 182029
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(4-(methylsulfonyl)phenyl)-1H-indole
CID 11958319
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
[2-(3-Benzyl-indol-1-yl)-ethyl]-dimethyl-amine
CID 20722800
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole?
The IUPAC name of 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole (CID 134946376) is 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole is CS(=O)(=O)n1cc(-c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole?
The InChIKey is JHLFBSAHYGIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-23(21,22)20-10-14(13-7-2-3-8-15(13)20)11-5-4-6-12(9-11)16(17,18)19/h2-10H,1H3.
What are the key properties of 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole?
1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole has a molecular weight of 339.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[3-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 134946376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).