5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C27H35NO4 — CID 18889796

About 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889796) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
• PubChem CID: 18889796
• Molecular Formula: C27H35NO4
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.26
• IUPAC Name: 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
• SMILES: CCCCc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C27H35NO4/c1-5-6-8-21-10-12-24-23(18-21)27(31-15-16-32-27)26(29)28(24)13-7-14-30-25-17-20(4)9-11-22(25)19(2)3/h9-12,17-19H,5-8,13-16H2,1-4H3
• InChIKey: VMIGGEKFCFSEHR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.48
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'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?

The IUPAC name of 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889796) is 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

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

The canonical SMILES for 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCOc1cc(C)ccc1C(C)C.

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

The InChIKey is VMIGGEKFCFSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-5-6-8-21-10-12-24-23(18-21)27(31-15-16-32-27)26(29)28(24)13-7-14-30-25-17-20(4)9-11-22(25)19(2)3/h9-12,17-19H,5-8,13-16H2,1-4H3.

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

5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 437.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-butyl-1'-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).