1-(3-bromoindol-1-yl)-3-methylbutan-2-one

C13H14BrNO — CID 79395579

IUPAC1-(3-bromoindol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cc(Br)c2ccccc21
InChIInChI=1S/C13H14BrNO/c1-9(2)13(16)8-15-7-11(14)10-5-3-4-6-12(10)15/h3-7,9H,8H2,1-2H3
InChIKeyXIQOLXCOMMLVHT-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.63
Rot. Bonds3

About 1-(3-bromoindol-1-yl)-3-methylbutan-2-one

1-(3-bromoindol-1-yl)-3-methylbutan-2-one (PubChem CID 79395579) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(3-bromoindol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromoindol-1-yl)-3-methylbutan-2-one
PubChem CID79395579
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name1-(3-bromoindol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cc(Br)c2ccccc21
InChIInChI=1S/C13H14BrNO/c1-9(2)13(16)8-15-7-11(14)10-5-3-4-6-12(10)15/h3-7,9H,8H2,1-2H3
InChIKeyXIQOLXCOMMLVHT-UHFFFAOYSA-N
XLogP3.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoindol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3-bromoindol-1-yl)-3-methylbutan-2-one (CID 79395579) is 1-(3-bromoindol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-bromoindol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-bromoindol-1-yl)-3-methylbutan-2-one is CC(C)C(=O)Cn1cc(Br)c2ccccc21.
What is the InChIKey of 1-(3-bromoindol-1-yl)-3-methylbutan-2-one?
The InChIKey is XIQOLXCOMMLVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-9(2)13(16)8-15-7-11(14)10-5-3-4-6-12(10)15/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(3-bromoindol-1-yl)-3-methylbutan-2-one?
1-(3-bromoindol-1-yl)-3-methylbutan-2-one has a molecular weight of 280.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoindol-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 79395579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).