2-(3-cyano-1H-indol-1-yl)acetic acid

• ChemBase ID: 13586
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: C(=O)(Cn1cc(c2ccccc12)C#N)O
• Canonical SMILES: N#Cc1cn(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C11H8N2O2/c12-5-8-6-13(7-11(14)15)10-4-2-1-3-9(8)10/h1-4,6H,7H2,(H,14,15)
• InChIKey: ABOATQKEOFCUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyano-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-cyanoindol-1-yl)acetic acid
• Synonyms: (3-Cyano-indol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD03306285
• PubChem SID: 160976893
• PubChem CID: 652683

CALCULATED PROPERTIES

• Acid pKa: 3.6685212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19945124
• LogD (pH = 7.4): -1.6881192
• Log P: 1.6297634
• Molar Refractivity: 53.8474 cm^3
• Polarizability: 21.556004 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false