5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole

C23H26FN3OS — CID 25068744

IUPAC5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole
SMILESFc1ccc2scc(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIInChI=1S/C23H26FN3OS/c24-19-3-5-23-21(13-19)22(16-29-23)27-9-7-26(8-10-27)6-1-11-28-20-4-2-17-14-25-15-18(17)12-20/h2-5,12-13,16,25H,1,6-11,14-15H2
InChIKeyGRCQDLFDCUNOLR-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.23
Rot. Bonds6

About 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole

5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole (PubChem CID 25068744) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole
PubChem CID25068744
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole
SMILESFc1ccc2scc(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIInChI=1S/C23H26FN3OS/c24-19-3-5-23-21(13-19)22(16-29-23)27-9-7-26(8-10-27)6-1-11-28-20-4-2-17-14-25-15-18(17)12-20/h2-5,12-13,16,25H,1,6-11,14-15H2
InChIKeyGRCQDLFDCUNOLR-UHFFFAOYSA-N
XLogP4.23
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole (CID 25068744) is 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole is Fc1ccc2scc(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)c2c1.
What is the InChIKey of 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole?
The InChIKey is GRCQDLFDCUNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c24-19-3-5-23-21(13-19)22(16-29-23)27-9-7-26(8-10-27)6-1-11-28-20-4-2-17-14-25-15-18(17)12-20/h2-5,12-13,16,25H,1,6-11,14-15H2.
What are the key properties of 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole?
5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole has a molecular weight of 411.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 25068744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).