1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one

C13H14BrNO — CID 115351529

IUPAC1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C13H14BrNO/c1-13(2,3)12(16)8-7-15-10-6-4-5-9(14)11(8)10/h4-7,15H,1-3H3
InChIKeyJOHIDNFOBXLRRM-UHFFFAOYSA-N
MW280.16 g/mol
LogP4.16
Rot. Bonds1

About 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one

1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 115351529) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID115351529
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C13H14BrNO/c1-13(2,3)12(16)8-7-15-10-6-4-5-9(14)11(8)10/h4-7,15H,1-3H3
InChIKeyJOHIDNFOBXLRRM-UHFFFAOYSA-N
XLogP4.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-1-(4-methyl-1H-indol-3-yl)propan-1-one
CID 43163357
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
2-bromo-1-(4-bromo-1H-indol-3-yl)propan-1-one
CID 115351483
(4-bromo-1H-indol-3-yl)-[1-(2-methylpropyl)cyclopentyl]methanone
CID 115351549
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
(4-bromo-1H-indol-3-yl)-(2-bromo-5-methylphenyl)methanone
CID 115351639
4-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-1H-indole-3-carboxamide
CID 110002008
(4-bromo-1H-indol-3-yl)-(3-bromothiophen-2-yl)methanone
CID 113292183
(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 137028255
1-(4-fluoro-1H-indol-3-yl)-2-methyl-2-phenylpropan-1-one
CID 82781940
(2-amino-5-fluorophenyl)-(4-bromo-1H-indol-3-yl)methanone
CID 115352092

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one (CID 115351529) is 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JOHIDNFOBXLRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-13(2,3)12(16)8-7-15-10-6-4-5-9(14)11(8)10/h4-7,15H,1-3H3.
What are the key properties of 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 280.16 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 115351529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).