5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile

C29H33N3O3 — CID 166737035

About 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile

5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile (PubChem CID 166737035) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 166737035
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile
• SMILES: C=C(/N=C(\CC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC21CC(=O)N(CCO)C1
• InChI: InChI=1S/C29H33N3O3/c1-5-26(21-9-10-27(35-19(2)3)22(15-21)17-30)31-20(4)23-7-6-8-25-24(23)11-12-29(25)16-28(34)32(18-29)13-14-33/h6-10,15,19,33H,4-5,11-14,16,18H2,1-3H3/b31-26+
• InChIKey: AFSZUKISPYORTB-GKPLWNPISA-N
• XLogP: 4.62
• TPSA: 85.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile (CID 166737035) is 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile is C=C(/N=C(\CC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC21CC(=O)N(CCO)C1.

What is the InChIKey of 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile?

The InChIKey is AFSZUKISPYORTB-GKPLWNPISA-N. The full InChI is InChI=1S/C29H33N3O3/c1-5-26(21-9-10-27(35-19(2)3)22(15-21)17-30)31-20(4)23-7-6-8-25-24(23)11-12-29(25)16-28(34)32(18-29)13-14-33/h6-10,15,19,33H,4-5,11-14,16,18H2,1-3H3/b31-26+.

What are the key properties of 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile?

5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 471.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 166737035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).