3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid

C22H22ClN3O5 — CID 134811383

IUPAC3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OC3CCN(C(=O)Oc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C22H22ClN3O5/c23-18-3-1-2-4-20(18)31-22(29)25-10-7-16(8-11-25)30-17-5-6-19-15(13-17)14-24-26(19)12-9-21(27)28/h1-6,13-14,16H,7-12H2,(H,27,28)
InChIKeyAIBCJELSZDIYKU-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.21
Rot. Bonds6

About 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid

3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid (PubChem CID 134811383) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
PubChem CID134811383
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OC3CCN(C(=O)Oc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C22H22ClN3O5/c23-18-3-1-2-4-20(18)31-22(29)25-10-7-16(8-11-25)30-17-5-6-19-15(13-17)14-24-26(19)12-9-21(27)28/h1-6,13-14,16H,7-12H2,(H,27,28)
InChIKeyAIBCJELSZDIYKU-UHFFFAOYSA-N
XLogP4.21
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid (CID 134811383) is 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OC3CCN(C(=O)Oc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The InChIKey is AIBCJELSZDIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-18-3-1-2-4-20(18)31-22(29)25-10-7-16(8-11-25)30-17-5-6-19-15(13-17)14-24-26(19)12-9-21(27)28/h1-6,13-14,16H,7-12H2,(H,27,28).
What are the key properties of 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid has a molecular weight of 443.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-chlorophenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid is sourced from PubChem (CID 134811383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).