3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

C21H19ClN4O4 — CID 44547603

IUPAC3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-11(2)29-21-16(22)8-13(10-24-21)20-25-19(26-30-20)15-5-3-4-14-12(6-7-17(27)28)9-23-18(14)15/h3-5,8-11,23H,6-7H2,1-2H3,(H,27,28)
InChIKeyJMIFOBXVJXOAPQ-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.74
Rot. Bonds7

About 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 44547603) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID44547603
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-11(2)29-21-16(22)8-13(10-24-21)20-25-19(26-30-20)15-5-3-4-14-12(6-7-17(27)28)9-23-18(14)15/h3-5,8-11,23H,6-7H2,1-2H3,(H,27,28)
InChIKeyJMIFOBXVJXOAPQ-UHFFFAOYSA-N
XLogP4.74
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 44547603) is 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is JMIFOBXVJXOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-11(2)29-21-16(22)8-13(10-24-21)20-25-19(26-30-20)15-5-3-4-14-12(6-7-17(27)28)9-23-18(14)15/h3-5,8-11,23H,6-7H2,1-2H3,(H,27,28).
What are the key properties of 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 426.86 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 44547603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).