4-bromo-1-(2-ethoxyethyl)indole-2,3-dione

C12H12BrNO3 — CID 43457243

IUPAC4-bromo-1-(2-ethoxyethyl)indole-2,3-dione
SMILESCCOCCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C12H12BrNO3/c1-2-17-7-6-14-9-5-3-4-8(13)10(9)11(15)12(14)16/h3-5H,2,6-7H2,1H3
InChIKeyKIRPFDUKLBRMMK-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.01
Rot. Bonds4

About 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione

4-bromo-1-(2-ethoxyethyl)indole-2,3-dione (PubChem CID 43457243) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(2-ethoxyethyl)indole-2,3-dione
PubChem CID43457243
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name4-bromo-1-(2-ethoxyethyl)indole-2,3-dione
SMILESCCOCCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C12H12BrNO3/c1-2-17-7-6-14-9-5-3-4-8(13)10(9)11(15)12(14)16/h3-5H,2,6-7H2,1H3
InChIKeyKIRPFDUKLBRMMK-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione (CID 43457243) is 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione is CCOCCN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione?
The InChIKey is KIRPFDUKLBRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-7-6-14-9-5-3-4-8(13)10(9)11(15)12(14)16/h3-5H,2,6-7H2,1H3.
What are the key properties of 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione?
4-bromo-1-(2-ethoxyethyl)indole-2,3-dione has a molecular weight of 298.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-ethoxyethyl)indole-2,3-dione is sourced from PubChem (CID 43457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).