5-tert-butyl-7-methyl-1H-indole-2,3-dione

C13H15NO2 — CID 126751052

IUPAC5-tert-butyl-7-methyl-1H-indole-2,3-dione
SMILESCc1cc(C(C)(C)C)cc2c1NC(=O)C2=O
InChIInChI=1S/C13H15NO2/c1-7-5-8(13(2,3)4)6-9-10(7)14-12(16)11(9)15/h5-6H,1-4H3,(H,14,15,16)
InChIKeyLKCKXWDHPIFICC-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.43
Rot. Bonds

About 5-tert-butyl-7-methyl-1H-indole-2,3-dione

5-tert-butyl-7-methyl-1H-indole-2,3-dione (PubChem CID 126751052) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-tert-butyl-7-methyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-tert-butyl-7-methyl-1H-indole-2,3-dione
PubChem CID126751052
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-tert-butyl-7-methyl-1H-indole-2,3-dione
SMILESCc1cc(C(C)(C)C)cc2c1NC(=O)C2=O
InChIInChI=1S/C13H15NO2/c1-7-5-8(13(2,3)4)6-9-10(7)14-12(16)11(9)15/h5-6H,1-4H3,(H,14,15,16)
InChIKeyLKCKXWDHPIFICC-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-7-methyl-1H-indole-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 5-tert-butyl-7-methyl-1H-indole-2,3-dione?
The IUPAC name of 5-tert-butyl-7-methyl-1H-indole-2,3-dione (CID 126751052) is 5-tert-butyl-7-methyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-tert-butyl-7-methyl-1H-indole-2,3-dione?
The canonical SMILES for 5-tert-butyl-7-methyl-1H-indole-2,3-dione is Cc1cc(C(C)(C)C)cc2c1NC(=O)C2=O.
What is the InChIKey of 5-tert-butyl-7-methyl-1H-indole-2,3-dione?
The InChIKey is LKCKXWDHPIFICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-7-5-8(13(2,3)4)6-9-10(7)14-12(16)11(9)15/h5-6H,1-4H3,(H,14,15,16).
What are the key properties of 5-tert-butyl-7-methyl-1H-indole-2,3-dione?
5-tert-butyl-7-methyl-1H-indole-2,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methyl-1H-indole-2,3-dione is sourced from PubChem (CID 126751052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).