(2E)-1-phenyl-4-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]but-2-en-1-one

• ChemBase ID: 297069
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: c1(ccccc1)C(=O)/C=C/C=C\1/N(c2ccccc2C1(C)C)C
• Canonical SMILES: O=C(c1ccccc1)/C=C/C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C21H21NO/c1-21(2)17-12-7-8-13-18(17)22(3)20(21)15-9-14-19(23)16-10-5-4-6-11-16/h4-15H,1-3H3/b14-9+,20-15+
• InChIKey: FWAPKZOTGYVZSA-IFIIVODNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-phenyl-4-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]but-2-en-1-one
• IUPAC Traditional name: (2E)-1-phenyl-4-[(2E)-1,3,3-trimethylindol-2-ylidene]but-2-en-1-one
• Synonyms: 4-(1,3,3-Trimethyl-2-indolinylidene)crotonophenone; (2E,4E)-1-Phenyl-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-en-1-one; (2E,4E)-1-Phenyl-4-(1,3,3-trimethyl-2-indolinylidene)-2-buten-1-one; (2E,4E)-1-苯基-4-(1,3,3-三甲基-1,3-二氢-2H-吲哚-2-基)丁-2-烯-1-酮

Database IDs

• CAS Number: 14575-25-8
• MDL Number: MFCD06409497
• PubChem SID: 180682600
• PubChem CID: 23265578

CALCULATED PROPERTIES

• Acid pKa: 17.028307
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7918367
• LogD (pH = 7.4): 4.7919493
• Log P: 4.7919507
• Molar Refractivity: 98.8799 cm^3
• Polarizability: 36.535217 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-162°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%