3-tert-butylperoxy-3-hexyl-1H-indol-2-one

C18H27NO3 — CID 154711629

IUPAC3-tert-butylperoxy-3-hexyl-1H-indol-2-one
SMILESCCCCCCC1(OOC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C18H27NO3/c1-5-6-7-10-13-18(22-21-17(2,3)4)14-11-8-9-12-15(14)19-16(18)20/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,20)
InChIKeyLKMKQDUCEGQPRU-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.55
Rot. Bonds7

About 3-tert-butylperoxy-3-hexyl-1H-indol-2-one

3-tert-butylperoxy-3-hexyl-1H-indol-2-one (PubChem CID 154711629) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-tert-butylperoxy-3-hexyl-1H-indol-2-one.

Molecular Properties

Compound Name3-tert-butylperoxy-3-hexyl-1H-indol-2-one
PubChem CID154711629
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-tert-butylperoxy-3-hexyl-1H-indol-2-one
SMILESCCCCCCC1(OOC(C)(C)C)C(=O)Nc2ccccc21
InChIInChI=1S/C18H27NO3/c1-5-6-7-10-13-18(22-21-17(2,3)4)14-11-8-9-12-15(14)19-16(18)20/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,20)
InChIKeyLKMKQDUCEGQPRU-UHFFFAOYSA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-3-hexyl-1H-indol-2-one?
The IUPAC name of 3-tert-butylperoxy-3-hexyl-1H-indol-2-one (CID 154711629) is 3-tert-butylperoxy-3-hexyl-1H-indol-2-one.
What is the SMILES notation for 3-tert-butylperoxy-3-hexyl-1H-indol-2-one?
The canonical SMILES for 3-tert-butylperoxy-3-hexyl-1H-indol-2-one is CCCCCCC1(OOC(C)(C)C)C(=O)Nc2ccccc21.
What is the InChIKey of 3-tert-butylperoxy-3-hexyl-1H-indol-2-one?
The InChIKey is LKMKQDUCEGQPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-6-7-10-13-18(22-21-17(2,3)4)14-11-8-9-12-15(14)19-16(18)20/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,19,20).
What are the key properties of 3-tert-butylperoxy-3-hexyl-1H-indol-2-one?
3-tert-butylperoxy-3-hexyl-1H-indol-2-one has a molecular weight of 305.42 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-3-hexyl-1H-indol-2-one is sourced from PubChem (CID 154711629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).