2-[2-(thiophen-2-yl)-1H-indol-3-yl]acetic acid

• ChemBase ID: 250057
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: c1(c(c2c([nH]1)cccc2)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1c([nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C14H11NO2S/c16-13(17)8-10-9-4-1-2-5-11(9)15-14(10)12-6-3-7-18-12/h1-7,15H,8H2,(H,16,17)
• InChIKey: XIOJJFZMRZMUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: [2-(thiophen-2-yl)-1H-indol-3-yl]acetic acid
• Synonyms: (2-thien-2-yl-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD07343863
• PubChem SID: 164305967
• PubChem CID: 7129658

CALCULATED PROPERTIES

• Acid pKa: 5.153837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5466905
• LogD (pH = 7.4): 0.82756066
• Log P: 3.0541306
• Molar Refractivity: 70.3557 cm^3
• Polarizability: 29.33876 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.09

Product Information

• Purity: 95%