3-(1H-indol-3-yl)-2-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 230628
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1cccs1
• InChI: InChI=1S/C16H14N2O3S/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)
• InChIKey: VNGXKEANYZLWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-(thiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-(thiophen-2-ylformamido)propanoic acid
• Synonyms: 3-(1H-Indol-3-yl)-2-[(thiophene-2-carbonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD01250129
• PubChem SID: 164286538
• PubChem CID: 3729143

CALCULATED PROPERTIES

• Acid pKa: 4.1826105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4271228
• LogD (pH = 7.4): -0.28293356
• Log P: 2.7622795
• Molar Refractivity: 83.207 cm^3
• Polarizability: 32.664673 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%