3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid

C25H26ClN3O4 — CID 44547910

About 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid

3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid (PubChem CID 44547910) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid
• PubChem CID: 44547910
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid
• SMILES: CCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
• InChI: InChI=1S/C25H26ClN3O4/c1-4-12-29-14-17(9-11-22(30)31)18-6-5-7-19(23(18)29)24-27-25(33-28-24)16-8-10-21(20(26)13-16)32-15(2)3/h5-8,10,13-15H,4,9,11-12H2,1-3H3,(H,30,31)
• InChIKey: GKUBSHQSDWWKHU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid?

The IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid (CID 44547910) is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid?

The canonical SMILES for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid is CCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21.

What is the InChIKey of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid?

The InChIKey is GKUBSHQSDWWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-4-12-29-14-17(9-11-22(30)31)18-6-5-7-19(23(18)29)24-27-25(33-28-24)16-8-10-21(20(26)13-16)32-15(2)3/h5-8,10,13-15H,4,9,11-12H2,1-3H3,(H,30,31).

What are the key properties of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid?

3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid has a molecular weight of 467.95 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-propylindol-3-yl]propanoic acid is sourced from PubChem (CID 44547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).