3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C24H16ClFN4O3 — CID 66676933

IUPAC3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc(-c5ccc(F)cc5)nc4)n3)ccc21
InChIInChI=1S/C24H16ClFN4O3/c25-19-13-30(10-9-22(31)32)21-8-4-15(11-18(19)21)23-28-24(33-29-23)16-3-7-20(27-12-16)14-1-5-17(26)6-2-14/h1-8,11-13H,9-10H2,(H,31,32)
InChIKeyGPIGQTXSVJRXGM-UHFFFAOYSA-N
MW462.87 g/mol
LogP5.69
Rot. Bonds6

About 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 66676933) has the molecular formula C24H16ClFN4O3 and a molecular weight of 462.87 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID66676933
Molecular FormulaC24H16ClFN4O3
Molecular Weight462.87 g/mol
Exact Mass462.09
IUPAC Name3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc(-c5ccc(F)cc5)nc4)n3)ccc21
InChIInChI=1S/C24H16ClFN4O3/c25-19-13-30(10-9-22(31)32)21-8-4-15(11-18(19)21)23-28-24(33-29-23)16-3-7-20(27-12-16)14-1-5-17(26)6-2-14/h1-8,11-13H,9-10H2,(H,31,32)
InChIKeyGPIGQTXSVJRXGM-UHFFFAOYSA-N
XLogP5.69
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 66676933) is 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cl)c2cc(-c3noc(-c4ccc(-c5ccc(F)cc5)nc4)n3)ccc21.
What is the InChIKey of 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is GPIGQTXSVJRXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O3/c25-19-13-30(10-9-22(31)32)21-8-4-15(11-18(19)21)23-28-24(33-29-23)16-3-7-20(27-12-16)14-1-5-17(26)6-2-14/h1-8,11-13H,9-10H2,(H,31,32).
What are the key properties of 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 462.87 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-[6-(4-fluorophenyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 66676933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).