3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 263435
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(C(=O)N2C(C(=O)O)CSC2)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CSCN1C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H12N2O3S/c16-12(15-7-19-6-11(15)13(17)18)9-5-14-10-4-2-1-3-8(9)10/h1-5,11,14H,6-7H2,(H,17,18)
• InChIKey: AYPPMYKDLKFPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-(1H-indol-3-ylcarbonyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09948766
• PubChem SID: 164319345
• PubChem CID: 24709096

CALCULATED PROPERTIES

• Acid pKa: 3.7838078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39169586
• LogD (pH = 7.4): -1.9436036
• Log P: 1.3261411
• Molar Refractivity: 72.147 cm^3
• Polarizability: 28.59353 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%