5-bromo-1-(4-bromobutyl)indole-2,3-dione

C12H11Br2NO2 — CID 20502527

IUPAC5-bromo-1-(4-bromobutyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCBr)c2ccc(Br)cc21
InChIInChI=1S/C12H11Br2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h3-4,7H,1-2,5-6H2
InChIKeyOPQMFMSDHIAPMG-UHFFFAOYSA-N
MW361.03 g/mol
LogP3.15
Rot. Bonds4

About 5-bromo-1-(4-bromobutyl)indole-2,3-dione

5-bromo-1-(4-bromobutyl)indole-2,3-dione (PubChem CID 20502527) has the molecular formula C12H11Br2NO2 and a molecular weight of 361.03 g/mol. Its IUPAC name is 5-bromo-1-(4-bromobutyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(4-bromobutyl)indole-2,3-dione
PubChem CID20502527
Molecular FormulaC12H11Br2NO2
Molecular Weight361.03 g/mol
Exact Mass358.92
IUPAC Name5-bromo-1-(4-bromobutyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCBr)c2ccc(Br)cc21
InChIInChI=1S/C12H11Br2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h3-4,7H,1-2,5-6H2
InChIKeyOPQMFMSDHIAPMG-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-bromobutyl)indole-2,3-dione?
The IUPAC name of 5-bromo-1-(4-bromobutyl)indole-2,3-dione (CID 20502527) is 5-bromo-1-(4-bromobutyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(4-bromobutyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-1-(4-bromobutyl)indole-2,3-dione is O=C1C(=O)N(CCCCBr)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-(4-bromobutyl)indole-2,3-dione?
The InChIKey is OPQMFMSDHIAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h3-4,7H,1-2,5-6H2.
What are the key properties of 5-bromo-1-(4-bromobutyl)indole-2,3-dione?
5-bromo-1-(4-bromobutyl)indole-2,3-dione has a molecular weight of 361.03 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-bromobutyl)indole-2,3-dione is sourced from PubChem (CID 20502527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).