6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole

C21H21ClF3N3O3S — CID 23653063

IUPAC6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyYIPYHOTUAAEDCB-UHFFFAOYSA-N
MW487.93 g/mol
LogP4.57
Rot. Bonds5

About 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole

6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole (PubChem CID 23653063) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
PubChem CID23653063
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
SMILESCCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyYIPYHOTUAAEDCB-UHFFFAOYSA-N
XLogP4.57
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The IUPAC name of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole (CID 23653063) is 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole.
What is the SMILES notation for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The canonical SMILES for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole is CCN1CCN(c2cn(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
The InChIKey is YIPYHOTUAAEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c1-2-26-9-11-27(12-10-26)20-14-28(19-13-15(22)3-8-18(19)20)32(29,30)17-6-4-16(5-7-17)31-21(23,24)25/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole?
6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole has a molecular weight of 487.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-ethylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylindole is sourced from PubChem (CID 23653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).