1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one

C18H18BrNO — CID 166448944

IUPAC1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
SMILESCC1(CCBr)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18BrNO/c1-18(11-12-19)15-9-5-6-10-16(15)20(17(18)21)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyLKSPZUMIVODSLE-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.28
Rot. Bonds4

About 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one

1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one (PubChem CID 166448944) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
PubChem CID166448944
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
SMILESCC1(CCBr)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18BrNO/c1-18(11-12-19)15-9-5-6-10-16(15)20(17(18)21)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyLKSPZUMIVODSLE-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(2-bromoethyl)-3-methylindol-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

Related Compounds

ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
CID 132565539
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
(3R)-3-amino-1-benzyl-4-bromo-3-methylindol-2-one
CID 57379288
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one?
The IUPAC name of 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one (CID 166448944) is 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one.
What is the SMILES notation for 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one?
The canonical SMILES for 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one is CC1(CCBr)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one?
The InChIKey is LKSPZUMIVODSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-18(11-12-19)15-9-5-6-10-16(15)20(17(18)21)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3.
What are the key properties of 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one?
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one has a molecular weight of 344.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one is sourced from PubChem (CID 166448944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).