4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole

C20H19F3N2O2S — CID 24774934

IUPAC4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3)cccc21
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)16-6-4-7-17(13-16)28(26,27)25-12-9-18-15(5-3-8-19(18)25)14-24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2
InChIKeyGVQXBPXSWRLYGZ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.49
Rot. Bonds4

About 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole

4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 24774934) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID24774934
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3)cccc21
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)16-6-4-7-17(13-16)28(26,27)25-12-9-18-15(5-3-8-19(18)25)14-24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2
InChIKeyGVQXBPXSWRLYGZ-UHFFFAOYSA-N
XLogP4.49
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole (CID 24774934) is 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole is O=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(CN3CCCC3)cccc21.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is GVQXBPXSWRLYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)16-6-4-7-17(13-16)28(26,27)25-12-9-18-15(5-3-8-19(18)25)14-24-10-1-2-11-24/h3-9,12-13H,1-2,10-11,14H2.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 408.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 24774934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).