5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one

C13H13BrN4O — CID 84604527

IUPAC5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(-c3nc(CN)[nH]c3Br)ccc21
InChIInChI=1S/C13H13BrN4O/c1-18-9-3-2-7(4-8(9)5-11(18)19)12-13(14)17-10(6-15)16-12/h2-4H,5-6,15H2,1H3,(H,16,17)
InChIKeyVFMHPZXRZBODNN-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.82
Rot. Bonds2

About 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one

5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one (PubChem CID 84604527) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one
PubChem CID84604527
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(-c3nc(CN)[nH]c3Br)ccc21
InChIInChI=1S/C13H13BrN4O/c1-18-9-3-2-7(4-8(9)5-11(18)19)12-13(14)17-10(6-15)16-12/h2-4H,5-6,15H2,1H3,(H,16,17)
InChIKeyVFMHPZXRZBODNN-UHFFFAOYSA-N
XLogP1.82
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-methyl-3H-indol-2-one
CID 116856852
2-methyl-4-(1-methyl-2-oxo-3H-indol-5-yl)-1H-imidazole-5-carboxylic acid
CID 82306063
5-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-1-methyl-3H-indol-2-one
CID 82478357
5-(2-chloro-1H-imidazol-5-yl)-1-methyl-3H-indol-2-one
CID 116884391
5-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methyl-3H-indol-2-one
CID 116887881
5-(5-amino-3-pyridinyl)-1-methyl-3H-indol-2-one
CID 66793931
5-(3-amino-1,2,4-triazin-5-yl)-1-methyl-3H-indol-2-one
CID 82387510
6-(2-amino-5-bromo-1-methylimidazol-4-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 84610373
5-[2-(hydroxymethyl)pyrimidin-4-yl]-1-methyl-3H-indol-2-one
CID 116899433
6-(2-amino-5-methyl-1H-imidazol-4-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 82482606
4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 82300289
1-methyl-5-(3-nitrosoimidazo[1,2-a]pyridin-2-yl)-3H-indol-2-one
CID 82356282

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one (CID 84604527) is 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(-c3nc(CN)[nH]c3Br)ccc21.
What is the InChIKey of 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one?
The InChIKey is VFMHPZXRZBODNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-18-9-3-2-7(4-8(9)5-11(18)19)12-13(14)17-10(6-15)16-12/h2-4H,5-6,15H2,1H3,(H,16,17).
What are the key properties of 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one?
5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one has a molecular weight of 321.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-5-bromo-1H-imidazol-4-yl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 84604527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).