4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione

C25H24FNO6 — CID 161095481

IUPAC4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione
SMILESCOc1cc(C2=C(c3cn(CCCO)c4ccc(F)cc34)C(=O)CC2=O)cc(OC)c1OC
InChIInChI=1S/C25H24FNO6/c1-31-21-9-14(10-22(32-2)25(21)33-3)23-19(29)12-20(30)24(23)17-13-27(7-4-8-28)18-6-5-15(26)11-16(17)18/h5-6,9-11,13,28H,4,7-8,12H2,1-3H3
InChIKeyUHSSWACSHOWOMB-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.64
Rot. Bonds8

About 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione

4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione (PubChem CID 161095481) has the molecular formula C25H24FNO6 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione
PubChem CID161095481
Molecular FormulaC25H24FNO6
Molecular Weight453.47 g/mol
Exact Mass453.16
IUPAC Name4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione
SMILESCOc1cc(C2=C(c3cn(CCCO)c4ccc(F)cc34)C(=O)CC2=O)cc(OC)c1OC
InChIInChI=1S/C25H24FNO6/c1-31-21-9-14(10-22(32-2)25(21)33-3)23-19(29)12-20(30)24(23)17-13-27(7-4-8-28)18-6-5-15(26)11-16(17)18/h5-6,9-11,13,28H,4,7-8,12H2,1-3H3
InChIKeyUHSSWACSHOWOMB-UHFFFAOYSA-N
XLogP3.64
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione (CID 161095481) is 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione is COc1cc(C2=C(c3cn(CCCO)c4ccc(F)cc34)C(=O)CC2=O)cc(OC)c1OC.
What is the InChIKey of 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione?
The InChIKey is UHSSWACSHOWOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO6/c1-31-21-9-14(10-22(32-2)25(21)33-3)23-19(29)12-20(30)24(23)17-13-27(7-4-8-28)18-6-5-15(26)11-16(17)18/h5-6,9-11,13,28H,4,7-8,12H2,1-3H3.
What are the key properties of 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione?
4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione has a molecular weight of 453.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]-5-(3,4,5-trimethoxyphenyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 161095481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).