1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione

C15H18BrNO2 — CID 64994780

IUPAC1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione
SMILESCc1ccc2c(c1C)N(CC(C)(C)CBr)C(=O)C2=O
InChIInChI=1S/C15H18BrNO2/c1-9-5-6-11-12(10(9)2)17(14(19)13(11)18)8-15(3,4)7-16/h5-6H,7-8H2,1-4H3
InChIKeyPROBGLXGJPZSHW-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.25
Rot. Bonds3

About 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione

1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione (PubChem CID 64994780) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione
PubChem CID64994780
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione
SMILESCc1ccc2c(c1C)N(CC(C)(C)CBr)C(=O)C2=O
InChIInChI=1S/C15H18BrNO2/c1-9-5-6-11-12(10(9)2)17(14(19)13(11)18)8-15(3,4)7-16/h5-6H,7-8H2,1-4H3
InChIKeyPROBGLXGJPZSHW-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione (CID 64994780) is 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione is Cc1ccc2c(c1C)N(CC(C)(C)CBr)C(=O)C2=O.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione?
The InChIKey is PROBGLXGJPZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9-5-6-11-12(10(9)2)17(14(19)13(11)18)8-15(3,4)7-16/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione?
1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione has a molecular weight of 324.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-6,7-dimethylindole-2,3-dione is sourced from PubChem (CID 64994780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).