3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid

C26H25FN2O3 — CID 22558804

IUPAC3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C26H25FN2O3/c1-2-29-24-10-7-20(16-21(24)17-28-29)23-15-19(6-12-26(30)31)5-11-25(23)32-14-13-18-3-8-22(27)9-4-18/h3-5,7-11,15-17H,2,6,12-14H2,1H3,(H,30,31)
InChIKeyPJNIBVBPUQWYGP-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.50
Rot. Bonds9

About 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid

3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid (PubChem CID 22558804) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid
PubChem CID22558804
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C26H25FN2O3/c1-2-29-24-10-7-20(16-21(24)17-28-29)23-15-19(6-12-26(30)31)5-11-25(23)32-14-13-18-3-8-22(27)9-4-18/h3-5,7-11,15-17H,2,6,12-14H2,1H3,(H,30,31)
InChIKeyPJNIBVBPUQWYGP-UHFFFAOYSA-N
XLogP5.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid (CID 22558804) is 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is PJNIBVBPUQWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-2-29-24-10-7-20(16-21(24)17-28-29)23-15-19(6-12-26(30)31)5-11-25(23)32-14-13-18-3-8-22(27)9-4-18/h3-5,7-11,15-17H,2,6,12-14H2,1H3,(H,30,31).
What are the key properties of 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid?
3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylindazol-5-yl)-4-[2-(4-fluorophenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).