5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C26H33NO4 — CID 9177564

About 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 9177564) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
• PubChem CID: 9177564
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
• SMILES: Cc1ccc(C(C)C)c(OCCCN2C(=O)C3(OCCCO3)c3cc(C)cc(C)c32)c1
• InChI: InChI=1S/C26H33NO4/c1-17(2)21-9-8-18(3)16-23(21)29-11-6-10-27-24-20(5)14-19(4)15-22(24)26(25(27)28)30-12-7-13-31-26/h8-9,14-17H,6-7,10-13H2,1-5H3
• InChIKey: OWWWGVWBJILIGH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The IUPAC name of 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 9177564) is 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

What is the SMILES notation for 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The canonical SMILES for 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is Cc1ccc(C(C)C)c(OCCCN2C(=O)C3(OCCCO3)c3cc(C)cc(C)c32)c1.

What is the InChIKey of 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

The InChIKey is OWWWGVWBJILIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-17(2)21-9-8-18(3)16-23(21)29-11-6-10-27-24-20(5)14-19(4)15-22(24)26(25(27)28)30-12-7-13-31-26/h8-9,14-17H,6-7,10-13H2,1-5H3.

What are the key properties of 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?

5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 423.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5',7'-dimethyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).