2-chloro-1-(1-ethyl-2-phenyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 233438
• Molecular Formular: C18H16ClNO
• Molecular Mass: 297.77874
• Monoisotopic Mass: 297.09204182
• SMILES: c1(c(n(c2c1cccc2)CC)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(c2ccccc2)n(c2c1cccc2)CC
• InChI: InChI=1S/C18H16ClNO/c1-2-20-15-11-7-6-10-14(15)17(16(21)12-19)18(20)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
• InChIKey: DARWTGWTJLLAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-ethyl-2-phenyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-ethyl-2-phenylindol-3-yl)ethanone
• Synonyms: 2-chloro-1-(1-ethyl-2-phenyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD03961618
• PubChem SID: 164289348
• PubChem CID: 2378273

CALCULATED PROPERTIES

• Acid pKa: 14.818248
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3147097
• LogD (pH = 7.4): 4.3147097
• Log P: 4.3147097
• Molar Refractivity: 86.9595 cm^3
• Polarizability: 35.718758 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.96

Product Information

• Purity: 95%