2-(3-formyl-1H-indol-1-yl)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 11361
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1ccc2c(c1)c(cn2CC(=O)NCCOC)C=O
• Canonical SMILES: COCCNC(=O)Cn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C14H16N2O3/c1-19-7-6-15-14(18)9-16-8-11(10-17)12-4-2-3-5-13(12)16/h2-5,8,10H,6-7,9H2,1H3,(H,15,18)
• InChIKey: MACJMJIASRJROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-1H-indol-1-yl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-(3-formylindol-1-yl)-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(3-Formyl-indol-1-yl)-N-(2-methoxy-ethyl)-acetamide

Database IDs

• CAS Number: 347319-85-1
• MDL Number: MFCD02373524
• PubChem SID: 160974668
• PubChem CID: 1714318

CALCULATED PROPERTIES

• Acid pKa: 15.311932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85592747
• LogD (pH = 7.4): 0.85592747
• Log P: 0.85592747
• Molar Refractivity: 72.4722 cm^3
• Polarizability: 28.535942 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false