3-(7-cyano-1H-indol-3-yl)propanoic acid

• ChemBase ID: 53099
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1ccc2c(c1C#N)[nH]cc2CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1cccc2C#N
• InChI: InChI=1S/C12H10N2O2/c13-6-8-2-1-3-10-9(4-5-11(15)16)7-14-12(8)10/h1-3,7,14H,4-5H2,(H,15,16)
• InChIKey: CFMSWGCGTBAMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-cyano-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-cyano-1H-indol-3-yl)propanoic acid
• Synonyms: 3-(7-Cyano-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD14708232
• PubChem SID: 162057862
• PubChem CID: 46835741

CALCULATED PROPERTIES

• Acid pKa: 4.029736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5294667
• LogD (pH = 7.4): -1.1313454
• Log P: 2.010421
• Molar Refractivity: 58.7747 cm^3
• Polarizability: 23.39658 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%