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

C12H7ClN2O3 — CID 117411341

IUPAC3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3[nH]cc(Cl)c23)no1
InChIInChI=1S/C12H7ClN2O3/c13-7-5-14-8-3-1-2-6(11(7)8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17)
InChIKeyPJLLRPIDLCZXDR-UHFFFAOYSA-N
MW262.65 g/mol
LogP3.17
Rot. Bonds2

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

3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117411341) has the molecular formula C12H7ClN2O3 and a molecular weight of 262.65 g/mol. Its IUPAC name is 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117411341
Molecular FormulaC12H7ClN2O3
Molecular Weight262.65 g/mol
Exact Mass262.01
IUPAC Name3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3[nH]cc(Cl)c23)no1
InChIInChI=1S/C12H7ClN2O3/c13-7-5-14-8-3-1-2-6(11(7)8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17)
InChIKeyPJLLRPIDLCZXDR-UHFFFAOYSA-N
XLogP3.17
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 53.17
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-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136986004
3-(3-chloro-1H-indol-4-yl)-1,2-oxazol-5-amine
CID 117339578
3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 136985992
3-(6-methyl-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136985961
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
5-(3-chloro-1H-indol-4-yl)-1H-pyrazol-3-amine
CID 117337228
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117411341) is 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc3[nH]cc(Cl)c23)no1.
What is the InChIKey of 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is PJLLRPIDLCZXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3/c13-7-5-14-8-3-1-2-6(11(7)8)9-4-10(12(16)17)18-15-9/h1-5,14H,(H,16,17).
What are the key properties of 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 262.65 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117411341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).