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

C22H24F3N3O — CID 4818581

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N3O/c1-16(21(29)28-10-9-17-5-2-3-8-20(17)28)26-11-13-27(14-12-26)19-7-4-6-18(15-19)22(23,24)25/h2-8,15-16H,9-14H2,1H3
InChIKeyHOCLLEVHSTVUCG-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.81
Rot. Bonds3

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

1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 4818581) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID4818581
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N3O/c1-16(21(29)28-10-9-17-5-2-3-8-20(17)28)26-11-13-27(14-12-26)19-7-4-6-18(15-19)22(23,24)25/h2-8,15-16H,9-14H2,1H3
InChIKeyHOCLLEVHSTVUCG-UHFFFAOYSA-N
XLogP3.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 4818581) is 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCc2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is HOCLLEVHSTVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-16(21(29)28-10-9-17-5-2-3-8-20(17)28)26-11-13-27(14-12-26)19-7-4-6-18(15-19)22(23,24)25/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 403.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).