2-(4-cyano-1H-indol-3-yl)acetic acid

• ChemBase ID: 165100
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1ccc2c(c1C#N)c(c[nH]2)CC(=O)O
• Canonical SMILES: N#Cc1cccc2c1c(c[nH]2)CC(=O)O
• InChI: InChI=1S/C11H8N2O2/c12-5-7-2-1-3-9-11(7)8(6-13-9)4-10(14)15/h1-3,6,13H,4H2,(H,14,15)
• InChIKey: ZSSNFXKPLODXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4-cyano-1H-indol-3-yl)acetic acid
• Synonyms: 4-Cyano-1H-indole-3-acetic Acid; 4-Cyanoindoleacetic Acid; 4-Cyanoindole-3-acetic Acid

Database IDs

• PubChem SID: 162259233
• PubChem CID: 71315044

CALCULATED PROPERTIES

• Acid pKa: 2.6599762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1940153
• LogD (pH = 7.4): -1.9376702
• Log P: 1.5658523
• Molar Refractivity: 54.1737 cm^3
• Polarizability: 21.552546 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C981770

A 4-Chloroindole-3-acetic acid (C367020) derivative, a plant growth stimulator.