2-(3-acetyl-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase ID: 225321
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C25H28N2O4/c1-18(28)22-15-27(23-6-4-3-5-21(22)23)16-24(29)26-17-25(11-13-31-14-12-25)19-7-9-20(30-2)10-8-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,26,29)
• InChIKey: CEAPONOJJIMFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

Database IDs

• PubChem SID: 164281231
• PubChem CID: 56763534

CALCULATED PROPERTIES

• Acid pKa: 15.180478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5239685
• LogD (pH = 7.4): 2.5239685
• Log P: 2.5239685
• Molar Refractivity: 119.4973 cm^3
• Polarizability: 47.28953 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds