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

C11H9Br2NO3 — CID 112560123

IUPAC4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CBr)c2cccc(Br)c21
InChIInChI=1S/C11H9Br2NO3/c12-4-6(15)5-14-8-3-1-2-7(13)9(8)10(16)11(14)17/h1-3,6,15H,4-5H2
InChIKeyUCSKFWAMTXFMGS-UHFFFAOYSA-N
MW363.01 g/mol
LogP1.73
Rot. Bonds3

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

4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione (PubChem CID 112560123) has the molecular formula C11H9Br2NO3 and a molecular weight of 363.01 g/mol. Its IUPAC name is 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione
PubChem CID112560123
Molecular FormulaC11H9Br2NO3
Molecular Weight363.01 g/mol
Exact Mass360.89
IUPAC Name4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CBr)c2cccc(Br)c21
InChIInChI=1S/C11H9Br2NO3/c12-4-6(15)5-14-8-3-1-2-7(13)9(8)10(16)11(14)17/h1-3,6,15H,4-5H2
InChIKeyUCSKFWAMTXFMGS-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.01
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione (CID 112560123) is 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione is O=C1C(=O)N(CC(O)CBr)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione?
The InChIKey is UCSKFWAMTXFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO3/c12-4-6(15)5-14-8-3-1-2-7(13)9(8)10(16)11(14)17/h1-3,6,15H,4-5H2.
What are the key properties of 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione?
4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione has a molecular weight of 363.01 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-bromo-2-hydroxypropyl)indole-2,3-dione is sourced from PubChem (CID 112560123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).