5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one

C12H12BrNO2 — CID 10684264

IUPAC5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C12H12BrNO2/c1-12(2)8-5-7(10(15)6-13)3-4-9(8)14-11(12)16/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyWZENROBSOBOGPW-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.49
Rot. Bonds2

About 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one

5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 10684264) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID10684264
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C12H12BrNO2/c1-12(2)8-5-7(10(15)6-13)3-4-9(8)14-11(12)16/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyWZENROBSOBOGPW-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one (CID 10684264) is 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(=O)CBr)cc21.
What is the InChIKey of 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is WZENROBSOBOGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-12(2)8-5-7(10(15)6-13)3-4-9(8)14-11(12)16/h3-5H,6H2,1-2H3,(H,14,16).
What are the key properties of 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one?
5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 282.14 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 10684264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).