5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

C22H24F3N3O2S — CID 54580442

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESCCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-2-26-10-12-27(13-11-26)16-17-6-7-21-18(14-17)8-9-28(21)31(29,30)20-5-3-4-19(15-20)22(23,24)25/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyGZJJDWANDMGTPQ-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.03
Rot. Bonds5

About 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole

5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (PubChem CID 54580442) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
PubChem CID54580442
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
SMILESCCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-2-26-10-12-27(13-11-26)16-17-6-7-21-18(14-17)8-9-28(21)31(29,30)20-5-3-4-19(15-20)22(23,24)25/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyGZJJDWANDMGTPQ-UHFFFAOYSA-N
XLogP4.03
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole (CID 54580442) is 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
The InChIKey is GZJJDWANDMGTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-2-26-10-12-27(13-11-26)16-17-6-7-21-18(14-17)8-9-28(21)31(29,30)20-5-3-4-19(15-20)22(23,24)25/h3-9,14-15H,2,10-13,16H2,1H3.
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole?
5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole has a molecular weight of 451.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole is sourced from PubChem (CID 54580442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).