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

C23H27F4N3O — CID 67313908

IUPAC1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31/h6-8,11,16H,1-5,9-10,12-15H2
InChIKeyXTFDVACUVPDWOU-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.77
Rot. Bonds6

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

1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 67313908) has the molecular formula C23H27F4N3O and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
PubChem CID67313908
Molecular FormulaC23H27F4N3O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31/h6-8,11,16H,1-5,9-10,12-15H2
InChIKeyXTFDVACUVPDWOU-UHFFFAOYSA-N
XLogP4.77
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (CID 67313908) is 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CCCCN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is XTFDVACUVPDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O/c24-20-7-6-17(16-19(20)23(25,26)27)29-14-12-28(13-15-29)9-1-2-10-30-11-8-18-21(30)4-3-5-22(18)31/h6-8,11,16H,1-5,9-10,12-15H2.
What are the key properties of 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 437.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 67313908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).