1-[2-(2-chlorophenoxy)ethyl]-1H-indole-3-carboxylic acid

• ChemBase ID: 242948
• Molecular Formular: C17H14ClNO3
• Molecular Mass: 315.75096
• Monoisotopic Mass: 315.06622099
• SMILES: c1(cn(c2c1cccc2)CCOc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1OCCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H14ClNO3/c18-14-6-2-4-8-16(14)22-10-9-19-11-13(17(20)21)12-5-1-3-7-15(12)19/h1-8,11H,9-10H2,(H,20,21)
• InChIKey: LHJOKCMLJJDHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)ethyl]-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)ethyl]indole-3-carboxylic acid
• Synonyms: 1-[2-(2-chlorophenoxy)ethyl]-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD14713035
• PubChem SID: 164298858
• PubChem CID: 16194519

CALCULATED PROPERTIES

• Acid pKa: 3.516266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.22533
• LogD (pH = 7.4): 0.83089745
• Log P: 4.201361
• Molar Refractivity: 84.6544 cm^3
• Polarizability: 33.61844 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 4.9

Product Information

• Purity: 95%