3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one

C13H15NO3 — CID 20806618

IUPAC3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cccc(OCC3CO3)c21
InChIInChI=1S/C13H15NO3/c1-13(2)11-9(14-12(13)15)4-3-5-10(11)17-7-8-6-16-8/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyWNSOQFJVFVUZSK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.69
Rot. Bonds3

About 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one

3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one (PubChem CID 20806618) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one
PubChem CID20806618
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cccc(OCC3CO3)c21
InChIInChI=1S/C13H15NO3/c1-13(2)11-9(14-12(13)15)4-3-5-10(11)17-7-8-6-16-8/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyWNSOQFJVFVUZSK-UHFFFAOYSA-N
XLogP1.69
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one
CID 10082710
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 15745049
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 22854106
[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate
CID 131876567
3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
CID 15020336

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one (CID 20806618) is 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one is CC1(C)C(=O)Nc2cccc(OCC3CO3)c21.
What is the InChIKey of 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The InChIKey is WNSOQFJVFVUZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)11-9(14-12(13)15)4-3-5-10(11)17-7-8-6-16-8/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one?
3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one has a molecular weight of 233.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one is sourced from PubChem (CID 20806618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).