3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one

C17H16BrNO — CID 4592764

IUPAC3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one
SMILESCC1(CCBr)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16BrNO/c1-17(11-12-18)14-9-5-6-10-15(14)19(16(17)20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyJVPAXPKJDROZCS-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.41
Rot. Bonds3

About 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one

3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one (PubChem CID 4592764) has the molecular formula C17H16BrNO and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one
PubChem CID4592764
Molecular FormulaC17H16BrNO
Molecular Weight330.22 g/mol
Exact Mass329.04
IUPAC Name3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one
SMILESCC1(CCBr)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16BrNO/c1-17(11-12-18)14-9-5-6-10-15(14)19(16(17)20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyJVPAXPKJDROZCS-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-bromoethyl)-3-methyl-1-phenylindol-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 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one?
The IUPAC name of 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one (CID 4592764) is 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one.
What is the SMILES notation for 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one?
The canonical SMILES for 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one is CC1(CCBr)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one?
The InChIKey is JVPAXPKJDROZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-17(11-12-18)14-9-5-6-10-15(14)19(16(17)20)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one?
3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one has a molecular weight of 330.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-3-methyl-1-phenylindol-2-one is sourced from PubChem (CID 4592764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).