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

C22H27F2N3O — CID 23515008

IUPAC1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-4-2-5-18(16-17)26-13-10-25(11-14-26)12-15-27-9-8-19-20(27)6-3-7-21(19)28/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
InChIKeyUCYBWFLNEVVTSP-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.94
Rot. Bonds5

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

1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 23515008) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
PubChem CID23515008
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C22H27F2N3O/c1-22(23,24)17-4-2-5-18(16-17)26-13-10-25(11-14-26)12-15-27-9-8-19-20(27)6-3-7-21(19)28/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3
InChIKeyUCYBWFLNEVVTSP-UHFFFAOYSA-N
XLogP3.94
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.94
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-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one (CID 23515008) is 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is CC(F)(F)c1cccc(N2CCN(CCn3ccc4c3CCCC4=O)CC2)c1.
What is the InChIKey of 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is UCYBWFLNEVVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-22(23,24)17-4-2-5-18(16-17)26-13-10-25(11-14-26)12-15-27-9-8-19-20(27)6-3-7-21(19)28/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3.
What are the key properties of 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one?
1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 387.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 23515008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).