2-(5-chloro-1H-indol-3-yl)acetic acid

• ChemBase ID: 277951
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(c2c([nH]c1)ccc(c2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: ZEIRLSDFVXNFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: 5-chloroindole-3-acetic acid
• Synonyms: 2-(5-chloro-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD00130159
• PubChem SID: 164333861
• PubChem CID: 150949

CALCULATED PROPERTIES

• Acid pKa: 4.1113877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9109215
• LogD (pH = 7.4): -0.77794516
• Log P: 2.3138008
• Molar Refractivity: 53.2569 cm^3
• Polarizability: 21.586 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%