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

C23H25N3O5 — CID 134811198

IUPAC3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESCc1ccc(OC(=O)N2CCC(Oc3ccc4c(cnn4CCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C23H25N3O5/c1-16-2-4-18(5-3-16)31-23(29)25-11-8-19(9-12-25)30-20-6-7-21-17(14-20)15-24-26(21)13-10-22(27)28/h2-7,14-15,19H,8-13H2,1H3,(H,27,28)
InChIKeyVBOFESRPHARZCT-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.86
Rot. Bonds6

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

3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid (PubChem CID 134811198) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
PubChem CID134811198
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESCc1ccc(OC(=O)N2CCC(Oc3ccc4c(cnn4CCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C23H25N3O5/c1-16-2-4-18(5-3-16)31-23(29)25-11-8-19(9-12-25)30-20-6-7-21-17(14-20)15-24-26(21)13-10-22(27)28/h2-7,14-15,19H,8-13H2,1H3,(H,27,28)
InChIKeyVBOFESRPHARZCT-UHFFFAOYSA-N
XLogP3.86
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid (CID 134811198) is 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid is Cc1ccc(OC(=O)N2CCC(Oc3ccc4c(cnn4CCC(=O)O)c3)CC2)cc1.
What is the InChIKey of 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The InChIKey is VBOFESRPHARZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16-2-4-18(5-3-16)31-23(29)25-11-8-19(9-12-25)30-20-6-7-21-17(14-20)15-24-26(21)13-10-22(27)28/h2-7,14-15,19H,8-13H2,1H3,(H,27,28).
What are the key properties of 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid?
3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-methylphenoxy)carbonylpiperidin-4-yl]oxyindazol-1-yl]propanoic acid is sourced from PubChem (CID 134811198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).