4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid

C13H9BrN2O4 — CID 116858067

IUPAC4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCN1C(=O)Cc2cc(-c3onc(C(=O)O)c3Br)ccc21
InChIInChI=1S/C13H9BrN2O4/c1-16-8-3-2-6(4-7(8)5-9(16)17)12-10(14)11(13(18)19)15-20-12/h2-4H,5H2,1H3,(H,18,19)
InChIKeyNDSRMXKEIRKUKB-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.32
Rot. Bonds2

About 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid

4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 116858067) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID116858067
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Name4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCN1C(=O)Cc2cc(-c3onc(C(=O)O)c3Br)ccc21
InChIInChI=1S/C13H9BrN2O4/c1-16-8-3-2-6(4-7(8)5-9(16)17)12-10(14)11(13(18)19)15-20-12/h2-4H,5H2,1H3,(H,18,19)
InChIKeyNDSRMXKEIRKUKB-UHFFFAOYSA-N
XLogP2.32
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-acetyl-1,2-oxazol-5-yl)-1-methyl-3H-indol-2-one
CID 82299502
5-methyl-2-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-oxazole-4-carboxylic acid
CID 82488432
4-bromo-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 116858068
4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 82300289
4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 116858095
4-(1-methyl-2-oxo-3H-indol-5-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
CID 82488652
4-(1-methyl-2-oxo-3H-indol-5-yl)thiophene-3-carboxylic acid
CID 82488719
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
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
5-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methyl-3H-indol-2-one
CID 116887881
N,N-dimethyl-5-(1-methyl-2-oxo-3H-indol-5-yl)pyridine-3-carboxamide
CID 66793912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 116858067) is 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid is CN1C(=O)Cc2cc(-c3onc(C(=O)O)c3Br)ccc21.
What is the InChIKey of 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is NDSRMXKEIRKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c1-16-8-3-2-6(4-7(8)5-9(16)17)12-10(14)11(13(18)19)15-20-12/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid?
4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 337.13 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1-methyl-2-oxo-3H-indol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 116858067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).