3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid

C26H25FN2O3 — CID 22558846

IUPAC3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC(C)c3ccccc3)ccc21
InChIInChI=1S/C26H25FN2O3/c1-3-29-24-11-10-20(15-21(24)16-28-29)22-13-18(9-12-25(30)31)14-23(27)26(22)32-17(2)19-7-5-4-6-8-19/h4-8,10-11,13-17H,3,9,12H2,1-2H3,(H,30,31)
InChIKeyPAAKVBGPGMDVQT-UHFFFAOYSA-N
MW432.50 g/mol
LogP6.02
Rot. Bonds8

About 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid

3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid (PubChem CID 22558846) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid
PubChem CID22558846
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC(C)c3ccccc3)ccc21
InChIInChI=1S/C26H25FN2O3/c1-3-29-24-11-10-20(15-21(24)16-28-29)22-13-18(9-12-25(30)31)14-23(27)26(22)32-17(2)19-7-5-4-6-8-19/h4-8,10-11,13-17H,3,9,12H2,1-2H3,(H,30,31)
InChIKeyPAAKVBGPGMDVQT-UHFFFAOYSA-N
XLogP6.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.02
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)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid (CID 22558846) is 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC(C)c3ccccc3)ccc21.
What is the InChIKey of 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid?
The InChIKey is PAAKVBGPGMDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-3-29-24-11-10-20(15-21(24)16-28-29)22-13-18(9-12-25(30)31)14-23(27)26(22)32-17(2)19-7-5-4-6-8-19/h4-8,10-11,13-17H,3,9,12H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid?
3-[3-(1-ethylindazol-5-yl)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 6.02, 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)-5-fluoro-4-(1-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 22558846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).