7-bromo-1-(5-hydroxypentyl)indole-2,3-dione

C13H14BrNO3 — CID 62226920

IUPAC7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCO)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO3/c14-10-6-4-5-9-11(10)15(13(18)12(9)17)7-2-1-3-8-16/h4-6,16H,1-3,7-8H2
InChIKeyXOWINOABYZOCGO-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.14
Rot. Bonds5

About 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione

7-bromo-1-(5-hydroxypentyl)indole-2,3-dione (PubChem CID 62226920) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
PubChem CID62226920
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCO)c2c(Br)cccc21
InChIInChI=1S/C13H14BrNO3/c14-10-6-4-5-9-11(10)15(13(18)12(9)17)7-2-1-3-8-16/h4-6,16H,1-3,7-8H2
InChIKeyXOWINOABYZOCGO-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': '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 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione?
The IUPAC name of 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione (CID 62226920) is 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione is O=C1C(=O)N(CCCCCO)c2c(Br)cccc21.
What is the InChIKey of 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione?
The InChIKey is XOWINOABYZOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-6-4-5-9-11(10)15(13(18)12(9)17)7-2-1-3-8-16/h4-6,16H,1-3,7-8H2.
What are the key properties of 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione?
7-bromo-1-(5-hydroxypentyl)indole-2,3-dione has a molecular weight of 312.16 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(5-hydroxypentyl)indole-2,3-dione is sourced from PubChem (CID 62226920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).