3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one

C24H27ClFN3O3 — CID 11518248

IUPAC3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H27ClFN3O3/c25-16-13-21(23-22(14-16)31-11-12-32-23)29-9-7-28(8-10-29)6-2-1-3-18-19-15-17(26)4-5-20(19)27-24(18)30/h4-5,13-15,18H,1-3,6-12H2,(H,27,30)
InChIKeyAUMIDOIRKJSHQJ-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.28
Rot. Bonds6

About 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one

3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one (PubChem CID 11518248) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
PubChem CID11518248
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Name3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H27ClFN3O3/c25-16-13-21(23-22(14-16)31-11-12-32-23)29-9-7-28(8-10-29)6-2-1-3-18-19-15-17(26)4-5-20(19)27-24(18)30/h4-5,13-15,18H,1-3,6-12H2,(H,27,30)
InChIKeyAUMIDOIRKJSHQJ-UHFFFAOYSA-N
XLogP4.28
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 19375653
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-2,3-dihydro-1H-indole
CID 20063934
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-2,3-dihydro-1H-indole
CID 22725322
3-{4-[4-(2,3-Dihydrobenzo[1,4]dioxin-5-yl)-piperazin-1-yl]-butyl}-3-ethyl-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 68467251
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405381
3-[4-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11560655
3-[4-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11704888
2-[4-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
CID 15230560
2-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-cyclohexyl-2-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 17954741
4-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutan-1-amine
CID 19375618
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
CID 19375635
5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-2,3-dihydro-1H-indole
CID 20063914

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one (CID 11518248) is 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one is O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
The InChIKey is AUMIDOIRKJSHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c25-16-13-21(23-22(14-16)31-11-12-32-23)29-9-7-28(8-10-29)6-2-1-3-18-19-15-17(26)4-5-20(19)27-24(18)30/h4-5,13-15,18H,1-3,6-12H2,(H,27,30).
What are the key properties of 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one?
3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one has a molecular weight of 459.95 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 11518248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).