3-methylperoxy-1H-indole

C9H9NO2 — CID 21122990

IUPAC3-methylperoxy-1H-indole
SMILESCOOc1c[nH]c2ccccc12
InChIInChI=1S/C9H9NO2/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3
InChIKeyUBNXAAFWIQGTHK-UHFFFAOYSA-N
MW163.18 g/mol
LogP2.11
Rot. Bonds2

About 3-methylperoxy-1H-indole

3-methylperoxy-1H-indole (PubChem CID 21122990) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-methylperoxy-1H-indole.

Molecular Properties

Compound Name3-methylperoxy-1H-indole
PubChem CID21122990
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-methylperoxy-1H-indole
SMILESCOOc1c[nH]c2ccccc12
InChIInChI=1S/C9H9NO2/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3
InChIKeyUBNXAAFWIQGTHK-UHFFFAOYSA-N
XLogP2.11
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174586583
CID 174586583
1H-indol-3-yloxy hydrogen sulfate
CID 141479579
1H-indol-3-yloxymethanol
CID 169101748
2-(1H-indol-3-yloxy)ethyl-trimethylazanium
CID 173099162
N-(1H-indol-3-yloxymethyl)-N-methylethanamine
CID 68875687
calcium;hydride;1H-indol-3-yl formate;hydrochloride
CID 175504569
3-methoxysulfanyl-1H-indole
CID 141186328
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
CID 16666794
2-(1H-indol-3-yl)ethanamine;methyl hypoiodite
CID 143451156
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836

Frequently Asked Questions

What is the IUPAC name of 3-methylperoxy-1H-indole?
The IUPAC name of 3-methylperoxy-1H-indole (CID 21122990) is 3-methylperoxy-1H-indole.
What is the SMILES notation for 3-methylperoxy-1H-indole?
The canonical SMILES for 3-methylperoxy-1H-indole is COOc1c[nH]c2ccccc12.
What is the InChIKey of 3-methylperoxy-1H-indole?
The InChIKey is UBNXAAFWIQGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-11-12-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3.
What are the key properties of 3-methylperoxy-1H-indole?
3-methylperoxy-1H-indole has a molecular weight of 163.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylperoxy-1H-indole is sourced from PubChem (CID 21122990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).