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

• ChemBase ID: 226443
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C26H30N2O4/c1-19(29)23-17-28(24-6-4-3-5-22(23)24)14-11-25(30)27-18-26(12-15-32-16-13-26)20-7-9-21(31-2)10-8-20/h3-10,17H,11-16,18H2,1-2H3,(H,27,30)
• InChIKey: CYHUKRJODLCSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282353
• PubChem CID: 71692385

CALCULATED PROPERTIES

• Acid pKa: 15.390222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.760981
• LogD (pH = 7.4): 2.7609813
• Log P: 2.7609813
• Molar Refractivity: 124.1967 cm^3
• Polarizability: 49.133595 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds