2-chloro-1-(1H-indol-3-yl)-2-phenylethan-1-one

• ChemBase ID: 230844
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(C(=O)C(c2ccccc2)Cl)c[nH]c2c1cccc2
• Canonical SMILES: ClC(C(=O)c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H12ClNO/c17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h1-10,15,18H
• InChIKey: ASZBJIFVTIEZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1H-indol-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1H-indol-3-yl)-2-phenylethanone
• Synonyms: 2-Chloro-1-(1H-indol-3-yl)-2-phenyl-ethanone

Database IDs

• CAS Number: 42883-45-4
• MDL Number: MFCD03950801
• PubChem SID: 164286754
• PubChem CID: 3688662

CALCULATED PROPERTIES

• Acid pKa: 13.079211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1034284
• LogD (pH = 7.4): 4.103428
• Log P: 4.1034284
• Molar Refractivity: 76.6584 cm^3
• Polarizability: 30.705484 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.06

Product Information

• Purity: 95%