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

C22H22N4O4 — CID 44547606

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

3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 44547606) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 44547606
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: 3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
• SMILES: Cc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C
• InChI: InChI=1S/C22H22N4O4/c1-12(2)29-21-13(3)9-15(11-24-21)22-25-20(26-30-22)17-6-4-5-16-14(7-8-18(27)28)10-23-19(16)17/h4-6,9-12,23H,7-8H2,1-3H3,(H,27,28)
• InChIKey: ZJGPBTFWGYOMMT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(5-methyl-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-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 44547606) is 3-[7-[5-(5-methyl-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-methyl-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-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is Cc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C.

What is the InChIKey of 3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?

The InChIKey is ZJGPBTFWGYOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-12(2)29-21-13(3)9-15(11-24-21)22-25-20(26-30-22)17-6-4-5-16-14(7-8-18(27)28)10-23-19(16)17/h4-6,9-12,23H,7-8H2,1-3H3,(H,27,28).

What are the key properties of 3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?

3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 4.39, 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-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 44547606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).