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

C26H22F3NO4S — CID 156878718

IUPAC1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
SMILESCS(=O)(=O)c1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c1
InChIInChI=1S/C26H22F3NO4S/c1-35(32,33)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)15-7-9-34-10-8-15/h2-6,11-15,31H,7-10H2,1H3
InChIKeyLKFSPXCACHWFSS-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.72
Rot. Bonds4

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

1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol (PubChem CID 156878718) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
PubChem CID156878718
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
SMILESCS(=O)(=O)c1cccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)c1
InChIInChI=1S/C26H22F3NO4S/c1-35(32,33)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)15-7-9-34-10-8-15/h2-6,11-15,31H,7-10H2,1H3
InChIKeyLKFSPXCACHWFSS-UHFFFAOYSA-N
XLogP5.72
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-Fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-ol
CID 150205231
1-[5-Fluoro-2-[4-(methoxymethoxy)-5-methylsulfonyl-2-propylindol-1-yl]phenyl]ethanol
CID 151967820
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
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
1-(4-Fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878622
4-[1-(3,4-Difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzenesulfinamide
CID 156878720
1-(3,4-Difluorophenyl)-6-fluoro-3-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol
CID 156878887
6-Fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156879129
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-(oxan-4-yl)indol-3-yl]phenyl]sulfonylacetamide
CID 156879387

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol (CID 156878718) is 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol is CS(=O)(=O)c1cccc(-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-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol?
The InChIKey is LKFSPXCACHWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-35(32,33)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)15-7-9-34-10-8-15/h2-6,11-15,31H,7-10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol?
1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol has a molecular weight of 501.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol is sourced from PubChem (CID 156878718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).