1-methylindole-2,3-dione

C9H7NO2 — CID 16358

IUPAC1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKeyVCYBVWFTGAZHGH-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.85
Rot. Bonds

About 1-methylindole-2,3-dione

1-methylindole-2,3-dione (PubChem CID 16358) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-methylindole-2,3-dione.

Molecular Properties

Compound Name1-methylindole-2,3-dione
PubChem CID16358
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKeyVCYBVWFTGAZHGH-UHFFFAOYSA-N
XLogP0.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-methylindole-2,3-dione 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 1-methylindole-2,3-dione?
The IUPAC name of 1-methylindole-2,3-dione (CID 16358) is 1-methylindole-2,3-dione.
What is the SMILES notation for 1-methylindole-2,3-dione?
The canonical SMILES for 1-methylindole-2,3-dione is CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-methylindole-2,3-dione?
The InChIKey is VCYBVWFTGAZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3.
What are the key properties of 1-methylindole-2,3-dione?
1-methylindole-2,3-dione has a molecular weight of 161.16 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindole-2,3-dione is sourced from PubChem (CID 16358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).