1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one

C29H39N3O2 — CID 144858676

About 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one

1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 144858676) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one
• PubChem CID: 144858676
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one
• SMILES: CCC(C(=O)N1CC2(C1)C(=O)N(C/C(C)=N/C1=C(C)CCCC1)c1ccccc12)C1CCCC1
• InChI: InChI=1S/C29H39N3O2/c1-4-23(22-12-6-7-13-22)27(33)31-18-29(19-31)24-14-8-10-16-26(24)32(28(29)34)17-21(3)30-25-15-9-5-11-20(25)2/h8,10,14,16,22-23H,4-7,9,11-13,15,17-19H2,1-3H3/b30-21+
• InChIKey: ZZRTXAHELVIZSA-MWAVMZGNSA-N
• XLogP: 5.64
• TPSA: 52.98 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one?

The IUPAC name of 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one (CID 144858676) is 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one.

What is the SMILES notation for 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one?

The canonical SMILES for 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one is CCC(C(=O)N1CC2(C1)C(=O)N(C/C(C)=N/C1=C(C)CCCC1)c1ccccc12)C1CCCC1.

What is the InChIKey of 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one?

The InChIKey is ZZRTXAHELVIZSA-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-4-23(22-12-6-7-13-22)27(33)31-18-29(19-31)24-14-8-10-16-26(24)32(28(29)34)17-21(3)30-25-15-9-5-11-20(25)2/h8,10,14,16,22-23H,4-7,9,11-13,15,17-19H2,1-3H3/b30-21+.

What are the key properties of 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one?

1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 461.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopentylbutanoyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 144858676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).