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

C12H7BrN2O3 — CID 117492038

IUPAC3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3[nH]cc(Br)c3c2)no1
InChIInChI=1S/C12H7BrN2O3/c13-8-5-14-9-2-1-6(3-7(8)9)10-4-11(12(16)17)18-15-10/h1-5,14H,(H,16,17)
InChIKeyIHLFIIFJUVMLNA-UHFFFAOYSA-N
MW307.10 g/mol
LogP3.28
Rot. Bonds2

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

3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117492038) has the molecular formula C12H7BrN2O3 and a molecular weight of 307.10 g/mol. Its IUPAC name is 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117492038
Molecular FormulaC12H7BrN2O3
Molecular Weight307.10 g/mol
Exact Mass305.96
IUPAC Name3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3[nH]cc(Br)c3c2)no1
InChIInChI=1S/C12H7BrN2O3/c13-8-5-14-9-2-1-6(3-7(8)9)10-4-11(12(16)17)18-15-10/h1-5,14H,(H,16,17)
InChIKeyIHLFIIFJUVMLNA-UHFFFAOYSA-N
XLogP3.28
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136986004
3-(3-chloro-2H-indazol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117413920
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(3-methyl-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373604
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117361899
3-(6-methyl-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136985961
3-(5-bromo-1H-indol-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136985648
3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117488801
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid (CID 117492038) is 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3[nH]cc(Br)c3c2)no1.
What is the InChIKey of 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is IHLFIIFJUVMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O3/c13-8-5-14-9-2-1-6(3-7(8)9)10-4-11(12(16)17)18-15-10/h1-5,14H,(H,16,17).
What are the key properties of 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid?
3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 307.10 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).