1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one

C12H12BrNO — CID 82667214

IUPAC1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
SMILESCC(=O)Cc1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C12H12BrNO/c1-7(15)5-12-8(2)10-6-9(13)3-4-11(10)14-12/h3-4,6,14H,5H2,1-2H3
InChIKeyNWDGQMXKKNMYMA-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.37
Rot. Bonds2

About 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one

1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one (PubChem CID 82667214) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
PubChem CID82667214
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
SMILESCC(=O)Cc1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C12H12BrNO/c1-7(15)5-12-8(2)10-6-9(13)3-4-11(10)14-12/h3-4,6,14H,5H2,1-2H3
InChIKeyNWDGQMXKKNMYMA-UHFFFAOYSA-N
XLogP3.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine
CID 84642820
ethyl 2-(3,5-dimethyl-1H-indol-2-yl)acetate
CID 91665749
2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetic acid
CID 83665751
5-bromo-N,N,2-trimethyl-1H-indole-3-carboxamide
CID 65335394
1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330
6-bromo-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82249314
1-(3-bromo-5-methylthiophen-2-yl)propan-2-one
CID 84795832
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-cycloheptylacetamide
CID 38702160
2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol
CID 167477291
3,6-dibromo-1-ethyl-9H-carbazole
CID 172559525
2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82502343

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one (CID 82667214) is 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one is CC(=O)Cc1[nH]c2ccc(Br)cc2c1C.
What is the InChIKey of 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one?
The InChIKey is NWDGQMXKKNMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-7(15)5-12-8(2)10-6-9(13)3-4-11(10)14-12/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one?
1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one has a molecular weight of 266.14 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one is sourced from PubChem (CID 82667214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).