1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]prop-2-en-1-one

• ChemBase ID: 84086
• Molecular Formular: C23H15Cl2NO
• Molecular Mass: 392.2773
• Monoisotopic Mass: 391.05306947
• SMILES: [nH]1c(c(c2ccccc12)/C=C/C(=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1c([nH]c2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H15Cl2NO/c24-17-9-5-15(6-10-17)22(27)14-13-20-19-3-1-2-4-21(19)26-23(20)16-7-11-18(25)12-8-16/h1-14,26H
• InChIKey: FJAQAXXWNWGELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00206971
• PubChem SID: 162071202
• PubChem CID: 5709458

CALCULATED PROPERTIES

• Acid pKa: 14.975719
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.7644033
• LogD (pH = 7.4): 6.7644033
• Log P: 6.7644033
• Molar Refractivity: 112.5868 cm^3
• Polarizability: 45.264046 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false