5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid

C18H17N3O3 — CID 175428977

IUPAC5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C18H17N3O3/c1-2-3-4-7-21-11-13(10-19)14-8-12(5-6-16(14)21)17-9-15(18(22)23)20-24-17/h5-6,8-9,11H,2-4,7H2,1H3,(H,22,23)
InChIKeyGQUYBBQZGCMIID-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.06
Rot. Bonds6

About 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid

5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 175428977) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID175428977
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIInChI=1S/C18H17N3O3/c1-2-3-4-7-21-11-13(10-19)14-8-12(5-6-16(14)21)17-9-15(18(22)23)20-24-17/h5-6,8-9,11H,2-4,7H2,1H3,(H,22,23)
InChIKeyGQUYBBQZGCMIID-UHFFFAOYSA-N
XLogP4.06
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 175428977) is 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid is CCCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21.
What is the InChIKey of 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is GQUYBBQZGCMIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-3-4-7-21-11-13(10-19)14-8-12(5-6-16(14)21)17-9-15(18(22)23)20-24-17/h5-6,8-9,11H,2-4,7H2,1H3,(H,22,23).
What are the key properties of 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid?
5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-1-pentylindol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 175428977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).