1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C22H24F3N3O3S — CID 20851700

IUPAC1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3O3S/c1-2-21(29)28-9-8-16-14-19(6-7-20(16)28)32(30,31)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3
InChIKeyBYTSMAWCCFFPLE-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.52
Rot. Bonds4

About 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 20851700) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID20851700
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C22H24F3N3O3S/c1-2-21(29)28-9-8-16-14-19(6-7-20(16)28)32(30,31)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3
InChIKeyBYTSMAWCCFFPLE-UHFFFAOYSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 20851700) is 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is BYTSMAWCCFFPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-2-21(29)28-9-8-16-14-19(6-7-20(16)28)32(30,31)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-7,14-15H,2,8-13H2,1H3.
What are the key properties of 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 467.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 20851700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).