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

• ChemBase ID: 11362
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1ccc2c(c1)c(cn2CC(=O)NCC1OCCC1)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C16H18N2O3/c19-11-12-9-18(15-6-2-1-5-14(12)15)10-16(20)17-8-13-4-3-7-21-13/h1-2,5-6,9,11,13H,3-4,7-8,10H2,(H,17,20)
• InChIKey: MENDVZRTWVWJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-1H-indol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(3-formylindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(3-Formyl-indol-1-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide

Database IDs

• CAS Number: 333750-65-5
• MDL Number: MFCD02578945
• PubChem SID: 160974669
• PubChem CID: 2900616

CALCULATED PROPERTIES

• Acid pKa: 15.297957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.321492
• LogD (pH = 7.4): 1.321492
• Log P: 1.321492
• Molar Refractivity: 79.6834 cm^3
• Polarizability: 31.490705 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false