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

C11H12BrNO — CID 80500983

IUPAC5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CBr)cc21
InChIInChI=1S/C11H12BrNO/c1-11(2)8-5-7(6-12)3-4-9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyXCZHFCBQLBPSQT-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.81
Rot. Bonds1

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

5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500983) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80500983
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CBr)cc21
InChIInChI=1S/C11H12BrNO/c1-11(2)8-5-7(6-12)3-4-9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyXCZHFCBQLBPSQT-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-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-(bromomethyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one (CID 80500983) is 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(CBr)cc21.
What is the InChIKey of 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is XCZHFCBQLBPSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-11(2)8-5-7(6-12)3-4-9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one?
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 254.13 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).