1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one

C12H16Br2N2O — CID 112536673

IUPAC1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2[nH]c(Br)c(Br)c2C1
InChIInChI=1S/C12H16Br2N2O/c1-7(2)5-10(17)16-4-3-9-8(6-16)11(13)12(14)15-9/h7,15H,3-6H2,1-2H3
InChIKeyLFYJCCPPXKMOTE-UHFFFAOYSA-N
MW364.08 g/mol
LogP3.47
Rot. Bonds2

About 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one

1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one (PubChem CID 112536673) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
PubChem CID112536673
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2[nH]c(Br)c(Br)c2C1
InChIInChI=1S/C12H16Br2N2O/c1-7(2)5-10(17)16-4-3-9-8(6-16)11(13)12(14)15-9/h7,15H,3-6H2,1-2H3
InChIKeyLFYJCCPPXKMOTE-UHFFFAOYSA-N
XLogP3.47
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone
CID 112536743
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone
CID 112536771
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(2-methylphenyl)methanone
CID 112536709
(2-chlorophenyl)-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112536715
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-methoxyphenyl)methanone
CID 112536701
1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one
CID 89296573
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
1-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 110708045
3-methyl-1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)butan-1-one
CID 112535720
N-hydroxy-6-(3-methylbutanoyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 88578323
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one
CID 138592666
1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 135601417

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one (CID 112536673) is 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2[nH]c(Br)c(Br)c2C1.
What is the InChIKey of 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one?
The InChIKey is LFYJCCPPXKMOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O/c1-7(2)5-10(17)16-4-3-9-8(6-16)11(13)12(14)15-9/h7,15H,3-6H2,1-2H3.
What are the key properties of 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one?
1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one has a molecular weight of 364.08 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 112536673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).