2-(4-chloro-1H-indol-1-yl)acetic acid

• ChemBase ID: 60059
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: n1(c2c(cc1)c(Cl)ccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cccc2Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-2-1-3-9-7(8)4-5-12(9)6-10(13)14/h1-5H,6H2,(H,13,14)
• InChIKey: PNLASXUJLCUSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (4-chloroindol-1-yl)acetic acid
• Synonyms: (4-Chloro-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11558242
• PubChem SID: 162025800
• PubChem CID: 33782525

CALCULATED PROPERTIES

• Acid pKa: 3.9514484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82156426
• LogD (pH = 7.4): -0.8085405
• Log P: 2.3777118
• Molar Refractivity: 52.9306 cm^3
• Polarizability: 21.598072 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false