5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid

C18H17N3O3 — CID 175428930

IUPAC5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C18H17N3O3/c1-11(2)5-6-21-10-13(9-19)14-7-12(3-4-16(14)21)17-8-15(18(22)23)20-24-17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,22,23)
InChIKeyWUJXEVNLOWFQMB-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.91
Rot. Bonds5

About 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid

5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 175428930) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID175428930
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C18H17N3O3/c1-11(2)5-6-21-10-13(9-19)14-7-12(3-4-16(14)21)17-8-15(18(22)23)20-24-17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,22,23)
InChIKeyWUJXEVNLOWFQMB-UHFFFAOYSA-N
XLogP3.91
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid (CID 175428930) is 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid is CC(C)CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21.
What is the InChIKey of 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is WUJXEVNLOWFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(2)5-6-21-10-13(9-19)14-7-12(3-4-16(14)21)17-8-15(18(22)23)20-24-17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,22,23).
What are the key properties of 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid?
5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-1-(3-methylbutyl)indol-5-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 175428930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).