3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid

C22H21ClFN3O4 — CID 134811162

IUPAC3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21
InChIInChI=1S/C22H21ClFN3O4/c23-19-3-1-15(24)12-18(19)22(30)26-8-5-16(6-9-26)31-17-2-4-20-14(11-17)13-25-27(20)10-7-21(28)29/h1-4,11-13,16H,5-10H2,(H,28,29)
InChIKeyIORYRTGEZMNQRZ-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.99
Rot. Bonds6

About 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid

3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid (PubChem CID 134811162) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid
PubChem CID134811162
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21
InChIInChI=1S/C22H21ClFN3O4/c23-19-3-1-15(24)12-18(19)22(30)26-8-5-16(6-9-26)31-17-2-4-20-14(11-17)13-25-27(20)10-7-21(28)29/h1-4,11-13,16H,5-10H2,(H,28,29)
InChIKeyIORYRTGEZMNQRZ-UHFFFAOYSA-N
XLogP3.99
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid (CID 134811162) is 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid?
The InChIKey is IORYRTGEZMNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c23-19-3-1-15(24)12-18(19)22(30)26-8-5-16(6-9-26)31-17-2-4-20-14(11-17)13-25-27(20)10-7-21(28)29/h1-4,11-13,16H,5-10H2,(H,28,29).
What are the key properties of 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid?
3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid has a molecular weight of 445.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]oxyindazol-1-yl]propanoic acid is sourced from PubChem (CID 134811162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).