3-(thiophen-2-yl)-1H-indole-2-carboxylic acid

• ChemBase ID: 50338
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: c1(c(c2c([nH]1)cccc2)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1c1cccs1)cccc2
• InChI: InChI=1S/C13H9NO2S/c15-13(16)12-11(10-6-3-7-17-10)8-4-1-2-5-9(8)14-12/h1-7,14H,(H,15,16)
• InChIKey: DAWOUIGHDXULSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)-1H-indole-2-carboxylic acid
• Synonyms: 3-(2-Thienyl)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD13562938
• PubChem SID: 162055101
• PubChem CID: 53409261

CALCULATED PROPERTIES

• Acid pKa: 3.5370777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1179645
• LogD (pH = 7.4): -0.29000074
• Log P: 3.0739653
• Molar Refractivity: 66.3043 cm^3
• Polarizability: 27.49533 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false