N-(2H-1,3-benzodioxol-5-yl)-2-(3-formyl-1H-indol-1-yl)acetamide

• ChemBase ID: 12944
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: c1cc2c(cc1NC(=O)Cn1cc(c3c1cccc3)C=O)OCO2
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22)
• InChIKey: UNHDLLXYRPABOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(3-formyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(3-formylindol-1-yl)acetamide
• Synonyms: N-Benzo[1,3]dioxol-5-yl-2-(3-formyl-indol-1-yl)-acetamide

Database IDs

• CAS Number: 294889-52-4
• MDL Number: MFCD01785703
• PubChem SID: 160976251
• PubChem CID: 701694

CALCULATED PROPERTIES

• Acid pKa: 13.355738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.543705
• LogD (pH = 7.4): 2.5437045
• Log P: 2.543705
• Molar Refractivity: 88.754 cm^3
• Polarizability: 34.365677 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false