3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indole

• ChemBase ID: 54801
• Molecular Formular: C26H25NO2
• Molecular Mass: 383.4822
• Monoisotopic Mass: 383.18852905
• SMILES: c1(/C(=C(/c2ccc(cc2)OC)\c2ccc(cc2)OC)/CC)c[nH]c2c1cccc2
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)OC)/c1ccc(cc1)OC)/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25NO2/c1-4-22(24-17-27-25-8-6-5-7-23(24)25)26(18-9-13-20(28-2)14-10-18)19-11-15-21(29-3)16-12-19/h5-17,27H,4H2,1-3H3
• InChIKey: AFSINTIIPIQKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indole
• IUPAC Traditional name: 3-[1,1-bis(4-methoxyphenyl)but-1-en-2-yl]-1H-indole
• Synonyms: 3-[1-Ethyl-2,2-bis(4-methoxyphenyl)vinyl]-1H-indole; 3-(1,1-bis(4-methoxyphenyl)but-1-en-2-yl)-1H-indole

Database IDs

• MDL Number: MFCD00847669
• PubChem SID: 162059564
• PubChem CID: 2772125

CALCULATED PROPERTIES

• Acid pKa: 16.018223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2736683
• LogD (pH = 7.4): 6.2736683
• Log P: 6.2736683
• Molar Refractivity: 127.9614 cm^3
• Polarizability: 47.148903 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false