1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile

C22H11F5N2O4S — CID 146604343

IUPAC1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(-c1ccc(OC(F)(F)F)cc1)n2S(=O)(=O)c1cc(F)cc(F)c1O
InChIInChI=1S/C22H11F5N2O4S/c23-15-9-17(24)21(30)20(10-15)34(31,32)29-18-6-1-12(11-28)7-14(18)8-19(29)13-2-4-16(5-3-13)33-22(25,26)27/h1-10,30H
InChIKeyIHLQOBFMEVRLKK-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.30
Rot. Bonds4

About 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile

1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile (PubChem CID 146604343) has the molecular formula C22H11F5N2O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile
PubChem CID146604343
Molecular FormulaC22H11F5N2O4S
Molecular Weight494.40 g/mol
Exact Mass494.04
IUPAC Name1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(-c1ccc(OC(F)(F)F)cc1)n2S(=O)(=O)c1cc(F)cc(F)c1O
InChIInChI=1S/C22H11F5N2O4S/c23-15-9-17(24)21(30)20(10-15)34(31,32)29-18-6-1-12(11-28)7-14(18)8-19(29)13-2-4-16(5-3-13)33-22(25,26)27/h1-10,30H
InChIKeyIHLQOBFMEVRLKK-UHFFFAOYSA-N
XLogP5.30
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-(3,5-difluoro-2-hydroxyphenyl)sulfonylindole-5-carbonitrile
CID 146604647
3-chloro-5-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-hydroxybenzamide;3-chloro-5-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-hydroxybenzonitrile;2-(5-chloro-2-phenylindol-1-yl)sulfonyl-4-fluorophenol;1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-(3-fluorophenyl)indole-5-carbonitrile;1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-phenylindole-5-carbonitrile
CID 158463113
2-(5-chloro-2-pyrazin-2-ylindol-1-yl)sulfonyl-4,6-difluorophenol
CID 146604379
2-hydroxy-1-(2-methoxyphenyl)sulfonylindole-5-carbonitrile
CID 90862686
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 118341152
1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
CID 145100592
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
CID 57354954
3-methyl-4-[2-(trifluoromethylsulfanyloxy)-1-(trifluoromethylsulfonyl)indol-5-yl]benzonitrile
CID 123673877

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile?
The IUPAC name of 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile (CID 146604343) is 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile.
What is the SMILES notation for 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile?
The canonical SMILES for 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile is N#Cc1ccc2c(c1)cc(-c1ccc(OC(F)(F)F)cc1)n2S(=O)(=O)c1cc(F)cc(F)c1O.
What is the InChIKey of 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile?
The InChIKey is IHLQOBFMEVRLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5N2O4S/c23-15-9-17(24)21(30)20(10-15)34(31,32)29-18-6-1-12(11-28)7-14(18)8-19(29)13-2-4-16(5-3-13)33-22(25,26)27/h1-10,30H.
What are the key properties of 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile?
1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile has a molecular weight of 494.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-hydroxyphenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]indole-5-carbonitrile is sourced from PubChem (CID 146604343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).