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

• ChemBase ID: 14715
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c12c(c(c(n1CC(=O)O)C)C#N)cccc2
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C12H10N2O2/c1-8-10(6-13)9-4-2-3-5-11(9)14(8)7-12(15)16/h2-5H,7H2,1H3,(H,15,16)
• InChIKey: JKRYSSLJLLGUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 531544-17-9
• MDL Number: MFCD03216644
• PubChem SID: 160978022
• PubChem CID: 653215

CALCULATED PROPERTIES

• Acid pKa: 3.7891169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9763245
• LogD (pH = 7.4): -1.6772481
• Log P: 1.8293247
• Molar Refractivity: 58.9971 cm^3
• Polarizability: 23.31907 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