2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione

C9H11NO2 — CID 90667887

IUPAC2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
SMILESCC1N=C2CCCC(=O)C2C1=O
InChIInChI=1S/C9H11NO2/c1-5-9(12)8-6(10-5)3-2-4-7(8)11/h5,8H,2-4H2,1H3
InChIKeyJUNCGVNVKPUQIX-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.77
Rot. Bonds

About 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione

2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione (PubChem CID 90667887) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione.

Molecular Properties

Compound Name2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
PubChem CID90667887
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
SMILESCC1N=C2CCCC(=O)C2C1=O
InChIInChI=1S/C9H11NO2/c1-5-9(12)8-6(10-5)3-2-4-7(8)11/h5,8H,2-4H2,1H3
InChIKeyJUNCGVNVKPUQIX-UHFFFAOYSA-N
XLogP0.77
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-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 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The IUPAC name of 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione (CID 90667887) is 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione.
What is the SMILES notation for 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The canonical SMILES for 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione is CC1N=C2CCCC(=O)C2C1=O.
What is the InChIKey of 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The InChIKey is JUNCGVNVKPUQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-5-9(12)8-6(10-5)3-2-4-7(8)11/h5,8H,2-4H2,1H3.
What are the key properties of 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione has a molecular weight of 165.19 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione is sourced from PubChem (CID 90667887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).