3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

C22H19F3N4O4 — CID 44547018

IUPAC3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(CCC(=O)O)c[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-11(2)32-21-16(22(23,24)25)7-14(10-27-21)20-28-19(29-33-20)12-3-5-15-13(4-6-18(30)31)9-26-17(15)8-12/h3,5,7-11,26H,4,6H2,1-2H3,(H,30,31)
InChIKeyDBYQITPPZZSQAF-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.10
Rot. Bonds7

About 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 44547018) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID44547018
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4c(CCC(=O)O)c[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-11(2)32-21-16(22(23,24)25)7-14(10-27-21)20-28-19(29-33-20)12-3-5-15-13(4-6-18(30)31)9-26-17(15)8-12/h3,5,7-11,26H,4,6H2,1-2H3,(H,30,31)
InChIKeyDBYQITPPZZSQAF-UHFFFAOYSA-N
XLogP5.10
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 44547018) is 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is CC(C)Oc1ncc(-c2nc(-c3ccc4c(CCC(=O)O)c[nH]c4c3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is DBYQITPPZZSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-11(2)32-21-16(22(23,24)25)7-14(10-27-21)20-28-19(29-33-20)12-3-5-15-13(4-6-18(30)31)9-26-17(15)8-12/h3,5,7-11,26H,4,6H2,1-2H3,(H,30,31).
What are the key properties of 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 460.41 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 44547018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).