3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide

C14H18N2O4 — CID 135065191

IUPAC3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide
SMILESCN1C(=O)C(OOC(C)(C)C)(C(N)=O)c2ccccc21
InChIInChI=1S/C14H18N2O4/c1-13(2,3)19-20-14(11(15)17)9-7-5-6-8-10(9)16(4)12(14)18/h5-8H,1-4H3,(H2,15,17)
InChIKeyCPDOPRIVZRIKHX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.09
Rot. Bonds3

About 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide

3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide (PubChem CID 135065191) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide.

Molecular Properties

Compound Name3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide
PubChem CID135065191
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide
SMILESCN1C(=O)C(OOC(C)(C)C)(C(N)=O)c2ccccc21
InChIInChI=1S/C14H18N2O4/c1-13(2,3)19-20-14(11(15)17)9-7-5-6-8-10(9)16(4)12(14)18/h5-8H,1-4H3,(H2,15,17)
InChIKeyCPDOPRIVZRIKHX-UHFFFAOYSA-N
XLogP1.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-1-methyl-2-oxoindole-3-carboxamide?
The IUPAC name of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide (CID 135065191) is 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide.
What is the SMILES notation for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide?
The canonical SMILES for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide is CN1C(=O)C(OOC(C)(C)C)(C(N)=O)c2ccccc21.
What is the InChIKey of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide?
The InChIKey is CPDOPRIVZRIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-13(2,3)19-20-14(11(15)17)9-7-5-6-8-10(9)16(4)12(14)18/h5-8H,1-4H3,(H2,15,17).
What are the key properties of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide?
3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carboxamide is sourced from PubChem (CID 135065191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).