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

• ChemBase ID: 243525
• Molecular Formular: C17H14ClNO3
• Molecular Mass: 315.75096
• Monoisotopic Mass: 315.06622099
• SMILES: c1(n(c2c(c1)cccc2)CCOc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1OCCn1c(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H14ClNO3/c18-13-6-2-4-8-16(13)22-10-9-19-14-7-3-1-5-12(14)11-15(19)17(20)21/h1-8,11H,9-10H2,(H,20,21)
• InChIKey: WBDZYSFFVPWTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578688
• PubChem SID: 164299435
• PubChem CID: 71757266

CALCULATED PROPERTIES

• Acid pKa: 3.3833835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0179074
• LogD (pH = 7.4): 0.71430624
• Log P: 4.121362
• Molar Refractivity: 84.5319 cm^3
• Polarizability: 33.618847 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.9

Product Information

• Purity: 95%