3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one

C24H29F2N3O — CID 24854183

IUPAC3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H29F2N3O/c1-2-24(21-17-19(26)7-10-22(21)27-23(24)30)11-3-4-12-28-13-15-29(16-14-28)20-8-5-18(25)6-9-20/h5-10,17H,2-4,11-16H2,1H3,(H,27,30)
InChIKeyYJURYHIWIQYURK-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.56
Rot. Bonds7

About 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one

3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one (PubChem CID 24854183) has the molecular formula C24H29F2N3O and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one
PubChem CID24854183
Molecular FormulaC24H29F2N3O
Molecular Weight413.51 g/mol
Exact Mass413.23
IUPAC Name3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H29F2N3O/c1-2-24(21-17-19(26)7-10-22(21)27-23(24)30)11-3-4-12-28-13-15-29(16-14-28)20-8-5-18(25)6-9-20/h5-10,17H,2-4,11-16H2,1H3,(H,27,30)
InChIKeyYJURYHIWIQYURK-UHFFFAOYSA-N
XLogP4.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The IUPAC name of 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one (CID 24854183) is 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one.
What is the SMILES notation for 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The canonical SMILES for 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one is CCC1(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
The InChIKey is YJURYHIWIQYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O/c1-2-24(21-17-19(26)7-10-22(21)27-23(24)30)11-3-4-12-28-13-15-29(16-14-28)20-8-5-18(25)6-9-20/h5-10,17H,2-4,11-16H2,1H3,(H,27,30).
What are the key properties of 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one?
3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one has a molecular weight of 413.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one is sourced from PubChem (CID 24854183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).