3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one

C20H17ClF3NO3S — CID 18412759

IUPAC3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1SC1CCCCO1
InChIInChI=1S/C20H17ClF3NO3S/c21-12-5-7-16(29-17-3-1-2-8-28-17)14(10-12)19(27)13-6-4-11(20(22,23)24)9-15(13)25-18(19)26/h4-7,9-10,17,27H,1-3,8H2,(H,25,26)
InChIKeyCWDLHGYPCCOTDI-UHFFFAOYSA-N
MW443.87 g/mol
LogP5.17
Rot. Bonds3

About 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one

3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 18412759) has the molecular formula C20H17ClF3NO3S and a molecular weight of 443.87 g/mol. Its IUPAC name is 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID18412759
Molecular FormulaC20H17ClF3NO3S
Molecular Weight443.87 g/mol
Exact Mass443.06
IUPAC Name3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1SC1CCCCO1
InChIInChI=1S/C20H17ClF3NO3S/c21-12-5-7-16(29-17-3-1-2-8-28-17)14(10-12)19(27)13-6-4-11(20(22,23)24)9-15(13)25-18(19)26/h4-7,9-10,17,27H,1-3,8H2,(H,25,26)
InChIKeyCWDLHGYPCCOTDI-UHFFFAOYSA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one (CID 18412759) is 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2C1(O)c1cc(Cl)ccc1SC1CCCCO1.
What is the InChIKey of 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is CWDLHGYPCCOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3S/c21-12-5-7-16(29-17-3-1-2-8-28-17)14(10-12)19(27)13-6-4-11(20(22,23)24)9-15(13)25-18(19)26/h4-7,9-10,17,27H,1-3,8H2,(H,25,26).
What are the key properties of 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one?
3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 443.87 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(oxan-2-ylsulfanyl)phenyl]-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 18412759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).