2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one

C15H18BrNO2 — CID 82258673

IUPAC2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCC(=O)N1c2ccc(C(=O)C(C)Br)cc2CC1C
InChIInChI=1S/C15H18BrNO2/c1-4-14(18)17-9(2)7-12-8-11(5-6-13(12)17)15(19)10(3)16/h5-6,8-10H,4,7H2,1-3H3
InChIKeyJYEYDHJLXXPSRL-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds3

About 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one

2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one (PubChem CID 82258673) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
PubChem CID82258673
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCC(=O)N1c2ccc(C(=O)C(C)Br)cc2CC1C
InChIInChI=1S/C15H18BrNO2/c1-4-14(18)17-9(2)7-12-8-11(5-6-13(12)17)15(19)10(3)16/h5-6,8-10H,4,7H2,1-3H3
InChIKeyJYEYDHJLXXPSRL-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
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-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82259137
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one (CID 82258673) is 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one is CCC(=O)N1c2ccc(C(=O)C(C)Br)cc2CC1C.
What is the InChIKey of 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one?
The InChIKey is JYEYDHJLXXPSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-4-14(18)17-9(2)7-12-8-11(5-6-13(12)17)15(19)10(3)16/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one?
2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one has a molecular weight of 324.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one is sourced from PubChem (CID 82258673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).