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

• ChemBase ID: 279593
• Molecular Formular: C18H16ClNO
• Molecular Mass: 297.77874
• Monoisotopic Mass: 297.09204182
• SMILES: c1(c(c2c([nH]1)cccc2)C(=O)CCl)c1cc(c(cc1)C)C
• Canonical SMILES: ClCC(=O)c1c([nH]c2c1cccc2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H16ClNO/c1-11-7-8-13(9-12(11)2)18-17(16(21)10-19)14-5-3-4-6-15(14)20-18/h3-9,20H,10H2,1-2H3
• InChIKey: JDNYHWUAQXWTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444599
• PubChem SID: 164335503
• PubChem CID: 16228074

CALCULATED PROPERTIES

• Acid pKa: 12.247793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7610683
• LogD (pH = 7.4): 4.761063
• Log P: 4.7610683
• Molar Refractivity: 87.3966 cm^3
• Polarizability: 35.639038 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.138

Product Information

• Purity: 95%