5-bromo-4-methoxy-1H-indole-2,3-dione

C9H6BrNO3 — CID 14595060

IUPAC5-bromo-4-methoxy-1H-indole-2,3-dione
SMILESCOc1c(Br)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H6BrNO3/c1-14-8-4(10)2-3-5-6(8)7(12)9(13)11-5/h2-3H,1H3,(H,11,12,13)
InChIKeyFRXVPOQWZCDQBW-UHFFFAOYSA-N
MW256.05 g/mol
LogP1.59
Rot. Bonds1

About 5-bromo-4-methoxy-1H-indole-2,3-dione

5-bromo-4-methoxy-1H-indole-2,3-dione (PubChem CID 14595060) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 5-bromo-4-methoxy-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-4-methoxy-1H-indole-2,3-dione
PubChem CID14595060
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name5-bromo-4-methoxy-1H-indole-2,3-dione
SMILESCOc1c(Br)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H6BrNO3/c1-14-8-4(10)2-3-5-6(8)7(12)9(13)11-5/h2-3H,1H3,(H,11,12,13)
InChIKeyFRXVPOQWZCDQBW-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-methoxy-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-bromo-4-methoxy-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-4-methoxy-1H-indole-2,3-dione (CID 14595060) is 5-bromo-4-methoxy-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-4-methoxy-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-4-methoxy-1H-indole-2,3-dione is COc1c(Br)ccc2c1C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-4-methoxy-1H-indole-2,3-dione?
The InChIKey is FRXVPOQWZCDQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-14-8-4(10)2-3-5-6(8)7(12)9(13)11-5/h2-3H,1H3,(H,11,12,13).
What are the key properties of 5-bromo-4-methoxy-1H-indole-2,3-dione?
5-bromo-4-methoxy-1H-indole-2,3-dione has a molecular weight of 256.05 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-1H-indole-2,3-dione is sourced from PubChem (CID 14595060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).