5-chloro-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 242493
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(c([nH]c2c1cc(cc2)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(C(=O)O)c([nH]2)C
• InChI: InChI=1S/C10H8ClNO2/c1-5-9(10(13)14)7-4-6(11)2-3-8(7)12-5/h2-4,12H,1H3,(H,13,14)
• InChIKey: SNWNOZKZEGWJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methyl-1H-indole-3-carboxylic acid
• Synonyms: 5-chloro-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07776610
• PubChem SID: 164298403
• PubChem CID: 28290435

CALCULATED PROPERTIES

• Acid pKa: 3.3402677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38862094
• LogD (pH = 7.4): -0.8840586
• Log P: 2.5331967
• Molar Refractivity: 54.3552 cm^3
• Polarizability: 21.495436 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%