2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase ID: 53654
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H12N2O/c1-13-7-8(6-11(12)14)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(H2,12,14)
• InChIKey: CIUCCWRSRUINHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: 2-(1-methylindol-3-yl)acetamide
• Synonyms: 2-(1-Methyl-1H-indol-3-yl)acetamide

Database IDs

• CAS Number: 150114-41-3
• MDL Number: MFCD02683891
• PubChem SID: 162058417
• PubChem CID: 15357907

CALCULATED PROPERTIES

• Acid pKa: 16.622328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1264895
• LogD (pH = 7.4): 1.1264895
• Log P: 1.1264895
• Molar Refractivity: 55.171 cm^3
• Polarizability: 22.20261 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%