1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one

C28H36F3N3O2 — CID 122626276

About 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one

1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 122626276) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one
• PubChem CID: 122626276
• Molecular Formula: C28H36F3N3O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one
• SMILES: C=C(CCCC(F)(F)F)C/C(CN1C(=O)C2(CN([C@H](C)OC)C2)c2ccccc21)=N/C1=C(C)CCC1
• InChI: InChI=1S/C28H36F3N3O2/c1-19(9-8-14-28(29,30)31)15-22(32-24-12-7-10-20(24)2)16-34-25-13-6-5-11-23(25)27(26(34)35)17-33(18-27)21(3)36-4/h5-6,11,13,21H,1,7-10,12,14-18H2,2-4H3/b32-22-/t21-/m0/s1
• InChIKey: JDPQDCRDIXCCOD-PMWNKBIASA-N
• XLogP: 6.16
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one?

The IUPAC name of 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one (CID 122626276) is 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one.

What is the SMILES notation for 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one?

The canonical SMILES for 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one is C=C(CCCC(F)(F)F)C/C(CN1C(=O)C2(CN([C@H](C)OC)C2)c2ccccc21)=N/C1=C(C)CCC1.

What is the InChIKey of 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one?

The InChIKey is JDPQDCRDIXCCOD-PMWNKBIASA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-19(9-8-14-28(29,30)31)15-22(32-24-12-7-10-20(24)2)16-34-25-13-6-5-11-23(25)27(26(34)35)17-33(18-27)21(3)36-4/h5-6,11,13,21H,1,7-10,12,14-18H2,2-4H3/b32-22-/t21-/m0/s1.

What are the key properties of 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one?

1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 503.61 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-methoxyethyl]-1'-[8,8,8-trifluoro-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 122626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).