6-chloro-2-(pyridin-4-yl)-1H-indol-3-ol

• ChemBase ID: 282186
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1([nH]c2c(c1O)ccc(c2)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(c2O)c1ccncc1
• InChI: InChI=1S/C13H9ClN2O/c14-9-1-2-10-11(7-9)16-12(13(10)17)8-3-5-15-6-4-8/h1-7,16-17H
• InChIKey: NALMQIYBTDOVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyridin-4-yl)-1H-indol-3-ol
• IUPAC Traditional name: 6-chloro-2-(pyridin-4-yl)-1H-indol-3-ol
• Synonyms: 6-chloro-2-(pyridin-4-yl)-1H-indol-3-ol

Database IDs

• MDL Number: MFCD17167280
• PubChem SID: 180667717
• PubChem CID: 50990630

CALCULATED PROPERTIES

• Acid pKa: 8.660645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6256094
• LogD (pH = 7.4): 2.6978579
• Log P: 2.7220411
• Molar Refractivity: 66.787 cm^3
• Polarizability: 28.077084 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%