3-(3-acetyl-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide

• ChemBase ID: 225342
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NC1CC(OCC1)(C)C)C(=O)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H26N2O3/c1-14(23)17-13-22(18-7-5-4-6-16(17)18)10-8-19(24)21-15-9-11-25-20(2,3)12-15/h4-7,13,15H,8-12H2,1-3H3,(H,21,24)
• InChIKey: AYEBSROEYGMGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-N-(2,2-dimethyloxan-4-yl)propanamide

Database IDs

• PubChem SID: 164281252
• PubChem CID: 56763552

CALCULATED PROPERTIES

• Acid pKa: 15.43197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6433985
• LogD (pH = 7.4): 1.6433986
• Log P: 1.6433986
• Molar Refractivity: 97.4794 cm^3
• Polarizability: 38.86186 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds