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

• ChemBase ID: 5813
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O=C(C)/C=C/c1cn(C)c2c1cccc2
• Canonical SMILES: CC(=O)/C=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
• InChIKey: HCYQBFAGILCNRB-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-indol-3-yl)but-3-en-2-one; (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(1-methylindol-3-yl)but-3-en-2-one; (3E)-4-(1-methylindol-3-yl)but-3-en-2-one
• Synonyms: 4-(1-Methyl-1H-indol-3-yl)-2-oxobut-3-ene; 1-Methyl-3-(3-oxobut-1-en-1-yl)-1H-indole; 4-(1-Methyl-1H-indol-3-yl)but-3-en-2-one; (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE

Database IDs

• MDL Number: MFCD00218450
• PubChem SID: 99444657; 160969240
• PubChem CID: 736407

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.666023
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7881498
• LogD (pH = 7.4): 2.7881498
• Log P: 2.7881498
• Molar Refractivity: 62.5942 cm^3
• Polarizability: 24.637045 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.43
• LOG S: -3.15
• Solubility (Water): 1.42e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon

DETAILS

DrugBank - DB08186

Drug information: experimental