5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H26N4O3 — CID 58344742

About 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 58344742) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 58344742
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: C=C(O)C1CN(C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1
• InChI: InChI=1S/C26H26N4O3/c1-15(2)32-24-10-7-17(11-18(24)12-27)26-28-25(29-33-26)22-6-4-5-21-20(22)8-9-23(21)30-13-19(14-30)16(3)31/h4-7,10-11,15,19,23,31H,3,8-9,13-14H2,1-2H3
• InChIKey: GESAPNALQUXDEW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 58344742) is 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is C=C(O)C1CN(C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)C1.

What is the InChIKey of 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is GESAPNALQUXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-15(2)32-24-10-7-17(11-18(24)12-27)26-28-25(29-33-26)22-6-4-5-21-20(22)8-9-23(21)30-13-19(14-30)16(3)31/h4-7,10-11,15,19,23,31H,3,8-9,13-14H2,1-2H3.

What are the key properties of 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 442.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 58344742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).