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

• ChemBase ID: 225765
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C24H28N2O3/c1-28-21-8-6-20(7-9-21)24(12-16-29-17-13-24)18-25-23(27)11-15-26-14-10-19-4-2-3-5-22(19)26/h2-10,14H,11-13,15-18H2,1H3,(H,25,27)
• InChIKey: UMWVWAZYASAMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281675
• PubChem CID: 71753538

CALCULATED PROPERTIES

• Acid pKa: 15.819097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2033336
• LogD (pH = 7.4): 3.2033339
• Log P: 3.2033339
• Molar Refractivity: 113.7939 cm^3
• Polarizability: 45.404884 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds