2-(5-cyano-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 293539
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: O=C(O)Cc1c(C)[nH]c2c1cc(C#N)cc2
• Canonical SMILES: N#Cc1ccc2c(c1)c(CC(=O)O)c([nH]2)C
• InChI: InChI=1S/C12H10N2O2/c1-7-9(5-12(15)16)10-4-8(6-13)2-3-11(10)14-7/h2-4,14H,5H2,1H3,(H,15,16)
• InChIKey: PCXWGSGFUMSJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyano-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-cyano-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: 5-Cyano-2-methylindole-3-acetic acid; (5-Cyano-2-methyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 13218-36-5
• PubChem SID: 180679070
• PubChem CID: 25417161

CALCULATED PROPERTIES

• Acid pKa: 3.046687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6544303
• LogD (pH = 7.4): -1.7033671
• Log P: 1.7654136
• Molar Refractivity: 59.3234 cm^3
• Polarizability: 23.310904 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%