3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid

C24H28FNO4 — CID 59368921

IUPAC3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
SMILESCCCCCC(=O)N1CCc2cccc(COc3ccc(CCC(=O)O)c(F)c3)c21
InChIInChI=1S/C24H28FNO4/c1-2-3-4-8-22(27)26-14-13-18-6-5-7-19(24(18)26)16-30-20-11-9-17(21(25)15-20)10-12-23(28)29/h5-7,9,11,15H,2-4,8,10,12-14,16H2,1H3,(H,28,29)
InChIKeyDWWHEVZYZUHJEN-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.89
Rot. Bonds10

About 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 59368921) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
PubChem CID59368921
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
SMILESCCCCCC(=O)N1CCc2cccc(COc3ccc(CCC(=O)O)c(F)c3)c21
InChIInChI=1S/C24H28FNO4/c1-2-3-4-8-22(27)26-14-13-18-6-5-7-19(24(18)26)16-30-20-11-9-17(21(25)15-20)10-12-23(28)29/h5-7,9,11,15H,2-4,8,10,12-14,16H2,1H3,(H,28,29)
InChIKeyDWWHEVZYZUHJEN-UHFFFAOYSA-N
XLogP4.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.89
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-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid (CID 59368921) is 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid is CCCCCC(=O)N1CCc2cccc(COc3ccc(CCC(=O)O)c(F)c3)c21.
What is the InChIKey of 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is DWWHEVZYZUHJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-2-3-4-8-22(27)26-14-13-18-6-5-7-19(24(18)26)16-30-20-11-9-17(21(25)15-20)10-12-23(28)29/h5-7,9,11,15H,2-4,8,10,12-14,16H2,1H3,(H,28,29).
What are the key properties of 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 413.49 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).