3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one

C22H25ClFN3O — CID 54758391

IUPAC3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFN3O/c23-16-4-7-18(8-5-16)27-13-11-26(12-14-27)10-2-1-3-19-20-15-17(24)6-9-21(20)25-22(19)28/h4-9,15,19H,1-3,10-14H2,(H,25,28)
InChIKeyJJTOKVQOTZLLNF-UHFFFAOYSA-N
MW401.91 g/mol
LogP4.51
Rot. Bonds6

About 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one

3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one (PubChem CID 54758391) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
PubChem CID54758391
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFN3O/c23-16-4-7-18(8-5-16)27-13-11-26(12-14-27)10-2-1-3-19-20-15-17(24)6-9-21(20)25-22(19)28/h4-9,15,19H,1-3,10-14H2,(H,25,28)
InChIKeyJJTOKVQOTZLLNF-UHFFFAOYSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.51
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-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one (CID 54758391) is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one is O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The InChIKey is JJTOKVQOTZLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c23-16-4-7-18(8-5-16)27-13-11-26(12-14-27)10-2-1-3-19-20-15-17(24)6-9-21(20)25-22(19)28/h4-9,15,19H,1-3,10-14H2,(H,25,28).
What are the key properties of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one has a molecular weight of 401.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 54758391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).