1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol

C26H22F3NO2S — CID 166780255

IUPAC1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol
SMILESCSc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c1
InChIInChI=1S/C26H22F3NO2S/c1-33-19-4-2-3-16(11-19)24-25-22(12-17(27)13-23(25)31)30(18-5-6-20(28)21(29)14-18)26(24)15-7-9-32-10-8-15/h2-6,11-15,31H,7-10H2,1H3
InChIKeySDEUZXPDOGAWNG-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.04
Rot. Bonds4

About 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol

1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol (PubChem CID 166780255) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol
PubChem CID166780255
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC Name1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol
SMILESCSc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c1
InChIInChI=1S/C26H22F3NO2S/c1-33-19-4-2-3-16(11-19)24-25-22(12-17(27)13-23(25)31)30(18-5-6-20(28)21(29)14-18)26(24)15-7-9-32-10-8-15/h2-6,11-15,31H,7-10H2,1H3
InChIKeySDEUZXPDOGAWNG-UHFFFAOYSA-N
XLogP7.04
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-Fluorophenyl)carbazol-4-ol
CID 132527668
1-[(4-Fluorophenyl)methyl]-5-methylsulfonyl-2-propylindol-4-ol
CID 139789098
1-[[4-Fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol
CID 139789136
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[(3S)-oxan-3-yl]indol-3-yl]-2,3-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 156878279
4-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878314
6-Fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878358
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]methanesulfonamide
CID 156878441
4-[1-(4-Fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878562
1-(4-Fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878622
2-[3-[1-(4-Fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]acetic acid
CID 156878666
1-(3,4-Difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878718
4-[1-(3,4-Difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
CID 156878720

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol (CID 166780255) is 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol is CSc1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol?
The InChIKey is SDEUZXPDOGAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c1-33-19-4-2-3-16(11-19)24-25-22(12-17(27)13-23(25)31)30(18-5-6-20(28)21(29)14-18)26(24)15-7-9-32-10-8-15/h2-6,11-15,31H,7-10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol?
1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol has a molecular weight of 469.53 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol is sourced from PubChem (CID 166780255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).