1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117167
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(C(=O)N2CC(C2)C(=O)O)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H12N2O3/c16-12(15-6-8(7-15)13(17)18)10-5-14-11-4-2-1-3-9(10)11/h1-5,8,14H,6-7H2,(H,17,18)
• InChIKey: KXENIKRXJHZJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(1H-indol-3-ylcarbonyl)azetidine-3-carboxylic acid

Database IDs

• PubChem SID: 162107149
• PubChem CID: 71300283

CALCULATED PROPERTIES

• Acid pKa: 4.1940126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45856693
• LogD (pH = 7.4): -2.1717348
• Log P: 0.86578846
• Molar Refractivity: 64.8882 cm^3
• Polarizability: 25.522789 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.866

Product Information

• Purity: 95+%