6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole

C22H17F3N2O3S — CID 141441858

IUPAC6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole
SMILESCc1cc(OC(F)(F)F)ccc1Cc1ccc2ccn(S(=O)(=O)c3cccnc3)c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-15-11-19(30-22(23,24)25)7-6-18(15)12-16-4-5-17-8-10-27(21(17)13-16)31(28,29)20-3-2-9-26-14-20/h2-11,13-14H,12H2,1H3
InChIKeyGAHQCVGGHZBZCD-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.07
Rot. Bonds5

About 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole

6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole (PubChem CID 141441858) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole.

Molecular Properties

Compound Name6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole
PubChem CID141441858
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole
SMILESCc1cc(OC(F)(F)F)ccc1Cc1ccc2ccn(S(=O)(=O)c3cccnc3)c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-15-11-19(30-22(23,24)25)7-6-18(15)12-16-4-5-17-8-10-27(21(17)13-16)31(28,29)20-3-2-9-26-14-20/h2-11,13-14H,12H2,1H3
InChIKeyGAHQCVGGHZBZCD-UHFFFAOYSA-N
XLogP5.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole?
The IUPAC name of 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole (CID 141441858) is 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole.
What is the SMILES notation for 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole?
The canonical SMILES for 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole is Cc1cc(OC(F)(F)F)ccc1Cc1ccc2ccn(S(=O)(=O)c3cccnc3)c2c1.
What is the InChIKey of 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole?
The InChIKey is GAHQCVGGHZBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-15-11-19(30-22(23,24)25)7-6-18(15)12-16-4-5-17-8-10-27(21(17)13-16)31(28,29)20-3-2-9-26-14-20/h2-11,13-14H,12H2,1H3.
What are the key properties of 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole?
6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole has a molecular weight of 446.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-1-pyridin-3-ylsulfonylindole is sourced from PubChem (CID 141441858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).