5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione

C12H12BrNO3 — CID 61357129

IUPAC5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
SMILESCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3
InChIKeyMWGHXLTWNBXTCH-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.93
Rot. Bonds3

About 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione

5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione (PubChem CID 61357129) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
PubChem CID61357129
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione
SMILESCOCCN1C(=O)C(=O)c2cc(Br)cc(C)c21
InChIInChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3
InChIKeyMWGHXLTWNBXTCH-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(2-methoxyethyl)-7-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 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione (CID 61357129) is 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione is COCCN1C(=O)C(=O)c2cc(Br)cc(C)c21.
What is the InChIKey of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
The InChIKey is MWGHXLTWNBXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7-5-8(13)6-9-10(7)14(3-4-17-2)12(16)11(9)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione?
5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione has a molecular weight of 298.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-methoxyethyl)-7-methylindole-2,3-dione is sourced from PubChem (CID 61357129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).