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

• ChemBase ID: 282184
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c1([nH]c2c(c1O)ccc(c2)Cl)c1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(c2O)c1ccccn1
• InChI: InChI=1S/C13H9ClN2O/c14-8-4-5-9-11(7-8)16-12(13(9)17)10-3-1-2-6-15-10/h1-7,16-17H
• InChIKey: NTVQJUMSGPERDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167278
• PubChem SID: 180667715
• PubChem CID: 54595425

CALCULATED PROPERTIES

• Acid pKa: 7.5183053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0990648
• LogD (pH = 7.4): 2.8680687
• Log P: 3.1078916
• Molar Refractivity: 66.415 cm^3
• Polarizability: 28.084993 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%