2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one

C13H16BrNO — CID 24701659

IUPAC2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCc2ccccc21
InChIInChI=1S/C13H16BrNO/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyFJROJZJTUGYSJT-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.00
Rot. Bonds2

About 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one

2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one (PubChem CID 24701659) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
PubChem CID24701659
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCc2ccccc21
InChIInChI=1S/C13H16BrNO/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyFJROJZJTUGYSJT-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one (CID 24701659) is 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCc2ccccc21.
What is the InChIKey of 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The InChIKey is FJROJZJTUGYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one has a molecular weight of 282.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 24701659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).