1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C30H26N2O4 — CID 66642232

About 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66642232) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
• PubChem CID: 66642232
• Molecular Formula: C30H26N2O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.19
• IUPAC Name: 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
• SMILES: CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc4ncccc4c3)cccc21
• InChI: InChI=1S/C30H26N2O4/c1-2-3-4-13-32-24-9-5-8-21(19-10-11-23-20(14-19)7-6-12-31-23)28(24)30(29(32)33)17-34-25-16-27-26(15-22(25)30)35-18-36-27/h5-12,14-16H,2-4,13,17-18H2,1H3
• InChIKey: QERQKYYWLMCENX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.85
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'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The IUPAC name of 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66642232) is 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

What is the SMILES notation for 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The canonical SMILES for 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc4ncccc4c3)cccc21.

What is the InChIKey of 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

The InChIKey is QERQKYYWLMCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-2-3-4-13-32-24-9-5-8-21(19-10-11-23-20(14-19)7-6-12-31-23)28(24)30(29(32)33)17-34-25-16-27-26(15-22(25)30)35-18-36-27/h5-12,14-16H,2-4,13,17-18H2,1H3.

What are the key properties of 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?

1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 478.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66642232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).