7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione

C15H14BrNO3 — CID 79569313

IUPAC7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCC2CCCC2=O)c2c(Br)cccc21
InChIInChI=1S/C15H14BrNO3/c16-11-5-2-4-10-13(11)17(15(20)14(10)19)8-7-9-3-1-6-12(9)18/h2,4-5,9H,1,3,6-8H2
InChIKeyJIRHGAJDFSIDKM-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.74
Rot. Bonds3

About 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione

7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione (PubChem CID 79569313) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione
PubChem CID79569313
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCC2CCCC2=O)c2c(Br)cccc21
InChIInChI=1S/C15H14BrNO3/c16-11-5-2-4-10-13(11)17(15(20)14(10)19)8-7-9-3-1-6-12(9)18/h2,4-5,9H,1,3,6-8H2
InChIKeyJIRHGAJDFSIDKM-UHFFFAOYSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]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 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione?
The IUPAC name of 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione (CID 79569313) is 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione is O=C1C(=O)N(CCC2CCCC2=O)c2c(Br)cccc21.
What is the InChIKey of 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione?
The InChIKey is JIRHGAJDFSIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-11-5-2-4-10-13(11)17(15(20)14(10)19)8-7-9-3-1-6-12(9)18/h2,4-5,9H,1,3,6-8H2.
What are the key properties of 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione?
7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione has a molecular weight of 336.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-(2-oxocyclopentyl)ethyl]indole-2,3-dione is sourced from PubChem (CID 79569313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).