2-amino-5-chloro-3-(2-ethoxy-5-fluorophenyl)-3H-indol-3-ol

• ChemBase ID: 277660
• Molecular Formular: C16H14ClFN2O2
• Molecular Mass: 320.7459632
• Monoisotopic Mass: 320.0727836
• SMILES: C1(C(=Nc2c1cc(cc2)Cl)N)(c1c(ccc(c1)F)OCC)O
• Canonical SMILES: CCOc1ccc(cc1C1(O)C(=Nc2c1cc(Cl)cc2)N)F
• InChI: InChI=1S/C16H14ClFN2O2/c1-2-22-14-6-4-10(18)8-12(14)16(21)11-7-9(17)3-5-13(11)20-15(16)19/h3-8,21H,2H2,1H3,(H2,19,20)
• InChIKey: AUZAOHTZCMKRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-3-(2-ethoxy-5-fluorophenyl)-3H-indol-3-ol
• IUPAC Traditional name: 2-amino-5-chloro-3-(2-ethoxy-5-fluorophenyl)indol-3-ol
• Synonyms: 2-amino-5-chloro-3-(2-ethoxy-5-fluorophenyl)-3H-indol-3-ol

Database IDs

• MDL Number: MFCD19982402
• PubChem SID: 164333570
• PubChem CID: 53248764

CALCULATED PROPERTIES

• Acid pKa: 11.517653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5440724
• LogD (pH = 7.4): 2.8366828
• Log P: 2.8421671
• Molar Refractivity: 84.347 cm^3
• Polarizability: 31.260363 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.829

Product Information

• Purity: 95%