3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione

C14H11NO3 — CID 6604934

IUPAC3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione
SMILESCC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12
InChIInChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18)
InChIKeyLLPBUXODFQZPFH-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.32
Rot. Bonds

About 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione

3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione (PubChem CID 6604934) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione.

Molecular Properties

Compound Name3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione
PubChem CID6604934
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione
SMILESCC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12
InChIInChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18)
InChIKeyLLPBUXODFQZPFH-UHFFFAOYSA-N
XLogP1.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione 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-1H-benzo[g]indole-2,4,5-trione?
The IUPAC name of 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione (CID 6604934) is 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione.
What is the SMILES notation for 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione?
The canonical SMILES for 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione is CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12.
What is the InChIKey of 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione?
The InChIKey is LLPBUXODFQZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18).
What are the key properties of 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione?
3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione has a molecular weight of 241.25 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione is sourced from PubChem (CID 6604934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).