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

C25H23FN2O3 — CID 22558835

IUPAC3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H23FN2O3/c1-2-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,2,6,12,16H2,1H3,(H,29,30)
InChIKeyCOAATOAFSBVUJK-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.46
Rot. Bonds8

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

3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 22558835) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID22558835
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H23FN2O3/c1-2-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,2,6,12,16H2,1H3,(H,29,30)
InChIKeyCOAATOAFSBVUJK-UHFFFAOYSA-N
XLogP5.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.46
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-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid (CID 22558835) is 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is COAATOAFSBVUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-2-28-23-10-7-19(14-20(23)15-27-28)22-13-17(6-12-25(29)30)5-11-24(22)31-16-18-3-8-21(26)9-4-18/h3-5,7-11,13-15H,2,6,12,16H2,1H3,(H,29,30).
What are the key properties of 3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid?
3-[3-(1-ethylindazol-5-yl)-4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.46, 8 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-[(4-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).