4-(1H-indol-3-yl)but-3-en-2-one

• ChemBase ID: 79853
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: [nH]1cc(c2ccccc12)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H11NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-8,13H,1H3
• InChIKey: YJRJWAUDTYJBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)but-3-en-2-one; (3E)-4-(1H-indol-3-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)but-3-en-2-one; (3E)-4-(1H-indol-3-yl)but-3-en-2-one
• Synonyms: 4-(1H-indol-3-yl)but-3-en-2-one; (E)-4-(1H-indol-3-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00218449
• PubChem SID: 162044616
• PubChem CID: 736405

CALCULATED PROPERTIES

• Acid pKa: 16.213243
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5644739
• LogD (pH = 7.4): 2.5644739
• Log P: 2.5644739
• Molar Refractivity: 57.6975 cm^3
• Polarizability: 22.875858 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds