3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one

C13H15NO3 — CID 10082710

IUPAC3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCC3CO3)cc21
InChIInChI=1S/C13H15NO3/c1-13(2)10-5-8(16-6-9-7-17-9)3-4-11(10)14-12(13)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyLMOLSNFSFULVHX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.69
Rot. Bonds3

About 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one

3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one (PubChem CID 10082710) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one
PubChem CID10082710
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCC3CO3)cc21
InChIInChI=1S/C13H15NO3/c1-13(2)10-5-8(16-6-9-7-17-9)3-4-11(10)14-12(13)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyLMOLSNFSFULVHX-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'}

Analyze 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one
CID 20806618
2-[[1,1,1',1'-tetramethyl-5'-(oxiran-2-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]oxirane
CID 14344432
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084632
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084651
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084617

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one (CID 10082710) is 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCC3CO3)cc21.
What is the InChIKey of 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one?
The InChIKey is LMOLSNFSFULVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)10-5-8(16-6-9-7-17-9)3-4-11(10)14-12(13)15/h3-5,9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-5-(oxiran-2-ylmethoxy)-1H-indol-2-one?
3,3-dimethyl-5-(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-5-(oxiran-2-ylmethoxy)-1H-indol-2-one is sourced from PubChem (CID 10082710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).