3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one

C14H17NO2 — CID 87852847

IUPAC3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
SMILESCC1(CN2C(=O)C(C)(C)c3ccccc32)CO1
InChIInChI=1S/C14H17NO2/c1-13(2)10-6-4-5-7-11(10)15(12(13)16)8-14(3)9-17-14/h4-7H,8-9H2,1-3H3
InChIKeyHGVWPEHQZVRWKW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.10
Rot. Bonds2

About 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one

3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one (PubChem CID 87852847) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
PubChem CID87852847
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
SMILESCC1(CN2C(=O)C(C)(C)c3ccccc32)CO1
InChIInChI=1S/C14H17NO2/c1-13(2)10-6-4-5-7-11(10)15(12(13)16)8-14(3)9-17-14/h4-7H,8-9H2,1-3H3
InChIKeyHGVWPEHQZVRWKW-UHFFFAOYSA-N
XLogP2.10
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one?
The IUPAC name of 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one (CID 87852847) is 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one is CC1(CN2C(=O)C(C)(C)c3ccccc32)CO1.
What is the InChIKey of 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one?
The InChIKey is HGVWPEHQZVRWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2)10-6-4-5-7-11(10)15(12(13)16)8-14(3)9-17-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one?
3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one is sourced from PubChem (CID 87852847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).