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

• ChemBase ID: 13145
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1ccc2c(c1)c(c(n2CC(=O)NCC1OCCC1)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C17H20N2O3/c1-12-15(11-20)14-6-2-3-7-16(14)19(12)10-17(21)18-9-13-5-4-8-22-13/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,18,21)
• InChIKey: FPZDHLZBHMUBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03216652
• PubChem SID: 160976452
• PubChem CID: 2921370

CALCULATED PROPERTIES

• Acid pKa: 15.358224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5210533
• LogD (pH = 7.4): 1.5210533
• Log P: 1.5210533
• Molar Refractivity: 84.8331 cm^3
• Polarizability: 33.25357 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