4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid

C28H28N4O5 — CID 167296506

About 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid

4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid (PubChem CID 167296506) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
• PubChem CID: 167296506
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC43CCN(C(=O)CCC(=O)O)C3)no2)cc1C#N
• InChI: InChI=1S/C28H28N4O5/c1-17(2)36-23-7-6-18(14-19(23)15-29)27-30-26(31-37-27)21-4-3-5-22-20(21)10-11-28(22)12-13-32(16-28)24(33)8-9-25(34)35/h3-7,14,17H,8-13,16H2,1-2H3,(H,34,35)
• InChIKey: RBAFDOJSMYTCLO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid (CID 167296506) is 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC43CCN(C(=O)CCC(=O)O)C3)no2)cc1C#N.

What is the InChIKey of 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid?

The InChIKey is RBAFDOJSMYTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-17(2)36-23-7-6-18(14-19(23)15-29)27-30-26(31-37-27)21-4-3-5-22-20(21)10-11-28(22)12-13-32(16-28)24(33)8-9-25(34)35/h3-7,14,17H,8-13,16H2,1-2H3,(H,34,35).

What are the key properties of 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid?

4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid has a molecular weight of 500.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167296506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).