2-chloro-1-(7-ethyl-1H-indol-3-yl)-2-phenylethan-1-one

• ChemBase ID: 232863
• Molecular Formular: C18H16ClNO
• Molecular Mass: 297.77874
• Monoisotopic Mass: 297.09204182
• SMILES: c1(C(=O)C(c2ccccc2)Cl)c[nH]c2c1cccc2CC
• Canonical SMILES: CCc1cccc2c1[nH]cc2C(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C18H16ClNO/c1-2-12-9-6-10-14-15(11-20-17(12)14)18(21)16(19)13-7-4-3-5-8-13/h3-11,16,20H,2H2,1H3
• InChIKey: KRDWUIVMLNLUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(7-ethyl-1H-indol-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-chloro-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
• Synonyms: 2-chloro-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone

Database IDs

• MDL Number: MFCD05262955
• PubChem SID: 164288773
• PubChem CID: 3371823

CALCULATED PROPERTIES

• Acid pKa: 13.330379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0614185
• LogD (pH = 7.4): 5.061418
• Log P: 5.0614185
• Molar Refractivity: 86.3006 cm^3
• Polarizability: 34.316963 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.088

Product Information

• Purity: 95%