3-[5-methyl-2-(thiophen-2-yl)-1H-indol-3-yl]propanoic acid

• ChemBase ID: 250161
• Molecular Formular: C16H15NO2S
• Molecular Mass: 285.3608
• Monoisotopic Mass: 285.08234973
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)CCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CCc1c([nH]c2c1cc(C)cc2)c1cccs1
• InChI: InChI=1S/C16H15NO2S/c1-10-4-6-13-12(9-10)11(5-7-15(18)19)16(17-13)14-3-2-8-20-14/h2-4,6,8-9,17H,5,7H2,1H3,(H,18,19)
• InChIKey: BQVVBHDQQNLPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-2-(thiophen-2-yl)-1H-indol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-methyl-2-(thiophen-2-yl)-1H-indol-3-yl]propanoic acid
• Synonyms: 3-(5-methyl-2-thien-2-yl-1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD07339532
• PubChem SID: 164306071
• PubChem CID: 7130733

CALCULATED PROPERTIES

• Acid pKa: 5.330068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6180553
• LogD (pH = 7.4): 1.9533262
• Log P: 4.0121207
• Molar Refractivity: 79.9979 cm^3
• Polarizability: 32.949955 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.078

Product Information

• Purity: 95%