2-(4-chloro-1-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 164392
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1ccc2c(c1Cl)c(cn2C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C11H10ClNO2/c1-13-6-7(5-10(14)15)11-8(12)3-2-4-9(11)13/h2-4,6H,5H2,1H3,(H,14,15)
• InChIKey: FFZZOGLAKRZIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (4-chloro-1-methylindol-3-yl)acetic acid
• Synonyms: 5-Chloro-1-methyl-1H-indole-3-acetic Acid; 2-(4-Chloro-1-methyl-1H-indol-3-yl)acetic Acid; 4-Chloro-1-methylindole-3-acetic Acid

Database IDs

• PubChem SID: 162258527
• PubChem CID: 68807278

CALCULATED PROPERTIES

• Acid pKa: 4.250763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2667111
• LogD (pH = 7.4): -0.460806
• Log P: 2.5374768
• Molar Refractivity: 58.1536 cm^3
• Polarizability: 23.356178 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369045

A 4-Chloroindole-3-acetic acid (C367020) derivative, a plant growth stimulator.