5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid

C17H15N3O3 — CID 175428935

IUPAC5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C17H15N3O3/c1-2-3-6-20-10-12(9-18)13-7-11(4-5-15(13)20)16-8-14(17(21)22)19-23-16/h4-5,7-8,10H,2-3,6H2,1H3,(H,21,22)
InChIKeyAYGBORXYWBWJDT-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.67
Rot. Bonds5

About 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid

5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 175428935) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID175428935
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C17H15N3O3/c1-2-3-6-20-10-12(9-18)13-7-11(4-5-15(13)20)16-8-14(17(21)22)19-23-16/h4-5,7-8,10H,2-3,6H2,1H3,(H,21,22)
InChIKeyAYGBORXYWBWJDT-UHFFFAOYSA-N
XLogP3.67
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 175428935) is 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid is CCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21.
What is the InChIKey of 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is AYGBORXYWBWJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-3-6-20-10-12(9-18)13-7-11(4-5-15(13)20)16-8-14(17(21)22)19-23-16/h4-5,7-8,10H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 175428935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).