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

C12H7BrN2O3 — CID 136986004

IUPAC3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3cccc(Br)c23)no1
InChIInChI=1S/C12H7BrN2O3/c13-7-2-1-3-8-11(7)6(5-14-8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17)
InChIKeySXCRNKYSTRNVSN-UHFFFAOYSA-N
MW307.10 g/mol
LogP3.28
Rot. Bonds2

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

3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136986004) has the molecular formula C12H7BrN2O3 and a molecular weight of 307.10 g/mol. Its IUPAC name is 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID136986004
Molecular FormulaC12H7BrN2O3
Molecular Weight307.10 g/mol
Exact Mass305.96
IUPAC Name3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3cccc(Br)c23)no1
InChIInChI=1S/C12H7BrN2O3/c13-7-2-1-3-8-11(7)6(5-14-8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17)
InChIKeySXCRNKYSTRNVSN-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-(4-fluoro-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136986002
3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 136985992
3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117411341
3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117492038
3-(6-methyl-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136985961
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(5-amino-1,2-oxazol-3-yl)-1H-indol-4-ol
CID 136986010
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid (CID 136986004) is 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2c[nH]c3cccc(Br)c23)no1.
What is the InChIKey of 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is SXCRNKYSTRNVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O3/c13-7-2-1-3-8-11(7)6(5-14-8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17).
What are the key properties of 3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid?
3-(4-bromo-1H-indol-3-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-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136986004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).