4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione

C13H14BrNO3 — CID 79360551

IUPAC4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO3/c1-13(2,18)6-7-15-9-5-3-4-8(14)10(9)11(16)12(15)17/h3-5,18H,6-7H2,1-2H3
InChIKeyOBQZJROHMVEABD-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.14
Rot. Bonds3

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

4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (PubChem CID 79360551) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
PubChem CID79360551
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
SMILESCC(C)(O)CCN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO3/c1-13(2,18)6-7-15-9-5-3-4-8(14)10(9)11(16)12(15)17/h3-5,18H,6-7H2,1-2H3
InChIKeyOBQZJROHMVEABD-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione (CID 79360551) is 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione is CC(C)(O)CCN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
The InChIKey is OBQZJROHMVEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,18)6-7-15-9-5-3-4-8(14)10(9)11(16)12(15)17/h3-5,18H,6-7H2,1-2H3.
What are the key properties of 4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione?
4-bromo-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione has a molecular weight of 312.16 g/mol, XLogP of 2.14, 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-hydroxy-3-methylbutyl)indole-2,3-dione is sourced from PubChem (CID 79360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).