1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one

C15H18BrNO2 — CID 82258608

IUPAC1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2cc(C(=O)CBr)ccc21
InChIInChI=1S/C15H18BrNO2/c1-10(2)7-15(19)17-6-5-11-8-12(14(18)9-16)3-4-13(11)17/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyWADGTJMEGWUOAQ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.20
Rot. Bonds4

About 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one

1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one (PubChem CID 82258608) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
PubChem CID82258608
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2cc(C(=O)CBr)ccc21
InChIInChI=1S/C15H18BrNO2/c1-10(2)7-15(19)17-6-5-11-8-12(14(18)9-16)3-4-13(11)17/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyWADGTJMEGWUOAQ-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-aminobutanoyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340988
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
1-[5-(4-amino-1-hydroxybutyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340987
1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 159263251
1-[5-(2-aminopentyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82259881
3-methyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258890
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826
N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]propane-1-sulfonamide
CID 53092613

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one (CID 82258608) is 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2cc(C(=O)CBr)ccc21.
What is the InChIKey of 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The InChIKey is WADGTJMEGWUOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-10(2)7-15(19)17-6-5-11-8-12(14(18)9-16)3-4-13(11)17/h3-4,8,10H,5-7,9H2,1-2H3.
What are the key properties of 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one has a molecular weight of 324.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 82258608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).