N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide

C25H26F3N3O2S — CID 170364055

IUPACN-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc(CNS(=O)(=O)C2CC2)c2ccc(-c3c(C#N)cccc3C(F)(F)F)cc21
InChIInChI=1S/C25H26F3N3O2S/c1-24(2,3)15-31-14-18(13-30-34(32,33)19-8-9-19)20-10-7-16(11-22(20)31)23-17(12-29)5-4-6-21(23)25(26,27)28/h4-7,10-11,14,19,30H,8-9,13,15H2,1-3H3
InChIKeyAWWQYIHPXUCTRN-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.83
Rot. Bonds6

About N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide

N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide (PubChem CID 170364055) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide
PubChem CID170364055
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC NameN-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc(CNS(=O)(=O)C2CC2)c2ccc(-c3c(C#N)cccc3C(F)(F)F)cc21
InChIInChI=1S/C25H26F3N3O2S/c1-24(2,3)15-31-14-18(13-30-34(32,33)19-8-9-19)20-10-7-16(11-22(20)31)23-17(12-29)5-4-6-21(23)25(26,27)28/h4-7,10-11,14,19,30H,8-9,13,15H2,1-3H3
InChIKeyAWWQYIHPXUCTRN-UHFFFAOYSA-N
XLogP5.83
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
CID 168956748
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956789
N-[[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfonamide;N-[[6-[3-(difluoromethyl)-2-pyridinyl]-1-(2,2-dimethylbutyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956874
N-[(1S)-1-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911205
N-[[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfonamide
CID 166912093
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
N-[2-[6-(2,4-dichlorophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 166910566
N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911263
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911156
N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
CID 169304440
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
CID 168956980
N-[(1R)-1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345329

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide (CID 170364055) is N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide is CC(C)(C)Cn1cc(CNS(=O)(=O)C2CC2)c2ccc(-c3c(C#N)cccc3C(F)(F)F)cc21.
What is the InChIKey of N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide?
The InChIKey is AWWQYIHPXUCTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-24(2,3)15-31-14-18(13-30-34(32,33)19-8-9-19)20-10-7-16(11-22(20)31)23-17(12-29)5-4-6-21(23)25(26,27)28/h4-7,10-11,14,19,30H,8-9,13,15H2,1-3H3.
What are the key properties of N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide?
N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 170364055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).