1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C28H24F3NO5 — CID 66641939

About 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641939) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
• PubChem CID: 66641939
• Molecular Formula: C28H24F3NO5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
• SMILES: CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccccc3OC(F)(F)F)cccc21
• InChI: InChI=1S/C28H24F3NO5/c1-2-3-6-12-32-20-10-7-9-18(17-8-4-5-11-21(17)37-28(29,30)31)25(20)27(26(32)33)15-34-22-14-24-23(13-19(22)27)35-16-36-24/h4-5,7-11,13-14H,2-3,6,12,15-16H2,1H3
• InChIKey: IMPGGPQZOYKVGV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The IUPAC name of 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641939) is 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

What is the SMILES notation for 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The canonical SMILES for 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccccc3OC(F)(F)F)cccc21.

What is the InChIKey of 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The InChIKey is IMPGGPQZOYKVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-2-3-6-12-32-20-10-7-9-18(17-8-4-5-11-21(17)37-28(29,30)31)25(20)27(26(32)33)15-34-22-14-24-23(13-19(22)27)35-16-36-24/h4-5,7-11,13-14H,2-3,6,12,15-16H2,1H3.

What are the key properties of 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 511.50 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).