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

C15H18BrNO2 — CID 114200285

IUPAC4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione
SMILESCC(C)CC(C)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C15H18BrNO2/c1-9(2)7-10(3)8-17-12-6-4-5-11(16)13(12)14(18)15(17)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWGOIBGBXDDVIPM-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.66
Rot. Bonds4

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

4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione (PubChem CID 114200285) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione
PubChem CID114200285
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione
SMILESCC(C)CC(C)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C15H18BrNO2/c1-9(2)7-10(3)8-17-12-6-4-5-11(16)13(12)14(18)15(17)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWGOIBGBXDDVIPM-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,4-dimethylpentyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione (CID 114200285) is 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione is CC(C)CC(C)CN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione?
The InChIKey is WGOIBGBXDDVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9(2)7-10(3)8-17-12-6-4-5-11(16)13(12)14(18)15(17)19/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione?
4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione has a molecular weight of 324.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,4-dimethylpentyl)indole-2,3-dione is sourced from PubChem (CID 114200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).