(2E)-3-(1H-indol-3-yl)-1-{4-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl}prop-2-en-1-one

• ChemBase ID: 192376
• Molecular Formular: C28H20N2O2
• Molecular Mass: 416.4706
• Monoisotopic Mass: 416.15247789
• SMILES: [nH]1cc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3c[nH]c4c3cccc4)cc2)c2c1cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)/C=C/c1c[nH]c2c1cccc2)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H20N2O2/c31-27(15-13-21-17-29-25-7-3-1-5-23(21)25)19-9-11-20(12-10-19)28(32)16-14-22-18-30-26-8-4-2-6-24(22)26/h1-18,29-30H/b15-13+,16-14+
• InChIKey: FTZRGJJTVFVWMO-WXUKJITCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-indol-3-yl)-1-{4-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1H-indol-3-yl)-1-{4-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl}prop-2-en-1-one

Database IDs

• PubChem SID: 164248286
• PubChem CID: 5730669

CALCULATED PROPERTIES

• Acid pKa: 15.614663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0049286
• LogD (pH = 7.4): 6.0049286
• Log P: 6.0049286
• Molar Refractivity: 129.869 cm^3
• Polarizability: 50.911835 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds