2-chloro-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 279602
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1[nH]c2c(c1C(=O)CCl)cccc2
• InChI: InChI=1S/C18H16ClNO2/c1-2-22-13-9-7-12(8-10-13)18-17(16(21)11-19)14-5-3-4-6-15(14)20-18/h3-10,20H,2,11H2,1H3
• InChIKey: BMNRWRMIGGGLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2-(4-ethoxyphenyl)-1H-indol-3-yl]ethanone

Database IDs

• MDL Number: MFCD08444606
• PubChem SID: 164335512
• PubChem CID: 16228081

CALCULATED PROPERTIES

• Acid pKa: 12.2706995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9333622
• LogD (pH = 7.4): 3.9333572
• Log P: 3.9333622
• Molar Refractivity: 88.526 cm^3
• Polarizability: 36.429543 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.666

Product Information

• Purity: 95%