1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one

C21H24F3N3O — CID 10111025

IUPAC1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O/c22-21(23,24)16-3-1-4-17(15-16)26-12-9-25(10-13-26)11-14-27-8-7-18-19(27)5-2-6-20(18)28/h1,3-4,7-8,15H,2,5-6,9-14H2
InChIKeyWKQDQXMXMUGIRP-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one

1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 10111025) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
PubChem CID10111025
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H24F3N3O/c22-21(23,24)16-3-1-4-17(15-16)26-12-9-25(10-13-26)11-14-27-8-7-18-19(27)5-2-6-20(18)28/h1,3-4,7-8,15H,2,5-6,9-14H2
InChIKeyWKQDQXMXMUGIRP-UHFFFAOYSA-N
XLogP3.85
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (CID 10111025) is 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is WKQDQXMXMUGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c22-21(23,24)16-3-1-4-17(15-16)26-12-9-25(10-13-26)11-14-27-8-7-18-19(27)5-2-6-20(18)28/h1,3-4,7-8,15H,2,5-6,9-14H2.
What are the key properties of 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 391.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 10111025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).