6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one

C17H13ClF3NO2S — CID 10407921

IUPAC6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one
SMILESCSC1(C)C(=O)Nc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H13ClF3NO2S/c1-16(25-2)11-5-4-10(8-13(11)22-15(16)23)24-14-6-3-9(7-12(14)18)17(19,20)21/h3-8H,1-2H3,(H,22,23)
InChIKeyUDOYLNRPVASPQK-UHFFFAOYSA-N
MW387.81 g/mol
LogP5.68
Rot. Bonds3

About 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one

6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one (PubChem CID 10407921) has the molecular formula C17H13ClF3NO2S and a molecular weight of 387.81 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one
PubChem CID10407921
Molecular FormulaC17H13ClF3NO2S
Molecular Weight387.81 g/mol
Exact Mass387.03
IUPAC Name6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one
SMILESCSC1(C)C(=O)Nc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H13ClF3NO2S/c1-16(25-2)11-5-4-10(8-13(11)22-15(16)23)24-14-6-3-9(7-12(14)18)17(19,20)21/h3-8H,1-2H3,(H,22,23)
InChIKeyUDOYLNRPVASPQK-UHFFFAOYSA-N
XLogP5.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one (CID 10407921) is 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one.
What is the SMILES notation for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The canonical SMILES for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one is CSC1(C)C(=O)Nc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one?
The InChIKey is UDOYLNRPVASPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO2S/c1-16(25-2)11-5-4-10(8-13(11)22-15(16)23)24-14-6-3-9(7-12(14)18)17(19,20)21/h3-8H,1-2H3,(H,22,23).
What are the key properties of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one?
6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one has a molecular weight of 387.81 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methyl-3-methylsulfanyl-1H-indol-2-one is sourced from PubChem (CID 10407921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).