2-(5-cyano-1H-indol-1-yl)acetic acid

• ChemBase ID: 800839
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: C(C(=O)O)n1ccc2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)ccn2CC(=O)O
• InChI: InChI=1S/C11H8N2O2/c12-6-8-1-2-10-9(5-8)3-4-13(10)7-11(14)15/h1-5H,7H2,(H,14,15)
• InChIKey: VKTAXUOHHZJUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyano-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (5-cyanoindol-1-yl)acetic acid
• Synonyms: (5-Cyano-indol-1-yl)-acetic acid

Database IDs

• CAS Number: 202124-67-2

CALCULATED PROPERTIES

• Acid pKa: 3.27882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57317215
• LogD (pH = 7.4): -1.8007377
• Log P: 1.6297634
• Molar Refractivity: 53.8474 cm^3
• Polarizability: 21.549723 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%