2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one

C17H22BrNO2 — CID 82258865

IUPAC2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCC(C)C(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21
InChIInChI=1S/C17H22BrNO2/c1-10(2)15(18)16(20)13-5-6-14-12(9-13)7-8-19(14)17(21)11(3)4/h5-6,9-11,15H,7-8H2,1-4H3
InChIKeyGBOLAJZBKNDSFA-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.83
Rot. Bonds4

About 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one

2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one (PubChem CID 82258865) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
PubChem CID82258865
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCC(C)C(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21
InChIInChI=1S/C17H22BrNO2/c1-10(2)15(18)16(20)13-5-6-14-12(9-13)7-8-19(14)17(21)11(3)4/h5-6,9-11,15H,7-8H2,1-4H3
InChIKeyGBOLAJZBKNDSFA-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.83
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

2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
2-methyl-1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110713868
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
CID 82258873
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
CID 170705246
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259297
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
1-[6-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 28803858

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one (CID 82258865) is 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one is CC(C)C(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21.
What is the InChIKey of 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The InChIKey is GBOLAJZBKNDSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-10(2)15(18)16(20)13-5-6-14-12(9-13)7-8-19(14)17(21)11(3)4/h5-6,9-11,15H,7-8H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one is sourced from PubChem (CID 82258865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).