1-(cyanomethyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 262915
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(cn(c2c1cccc2)CC#N)C(=O)O
• Canonical SMILES: N#CCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H8N2O2/c12-5-6-13-7-9(11(14)15)8-3-1-2-4-10(8)13/h1-4,7H,6H2,(H,14,15)
• InChIKey: JQXCOXRTYSEJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyanomethyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(cyanomethyl)indole-3-carboxylic acid
• Synonyms: 1-(cyanomethyl)-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11155411
• PubChem SID: 164318825
• PubChem CID: 23073182

CALCULATED PROPERTIES

• Acid pKa: 3.514758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48828304
• LogD (pH = 7.4): -1.8817332
• Log P: 1.4891989
• Molar Refractivity: 54.3613 cm^3
• Polarizability: 21.384922 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%