(2E)-1-(4-aminophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one

• ChemBase ID: 36235
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: [nH]1cc(/C=C/C(=O)c2ccc(N)cc2)c2c1cccc2
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N2O/c18-14-8-5-12(6-9-14)17(20)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-11,19H,18H2/b10-7+
• InChIKey: JPEHXBDIMAIPEA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(1H-indol-3-yl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD12027528
• PubChem SID: 160999542
• PubChem CID: 25219914

CALCULATED PROPERTIES

• Acid pKa: 16.129274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1581144
• LogD (pH = 7.4): 3.1601355
• Log P: 3.1601613
• Molar Refractivity: 82.6639 cm^3
• Polarizability: 31.755919 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false