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

• ChemBase ID: 225848
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCn1ccc2c1cccc2OC
• InChI: InChI=1S/C25H30N2O4/c1-29-20-8-6-19(7-9-20)25(12-16-31-17-13-25)18-26-24(28)11-15-27-14-10-21-22(27)4-3-5-23(21)30-2/h3-10,14H,11-13,15-18H2,1-2H3,(H,26,28)
• InChIKey: YCMWXUXDTJTPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281758
• PubChem CID: 71691864

CALCULATED PROPERTIES

• Acid pKa: 15.682125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0456624
• LogD (pH = 7.4): 3.0456624
• Log P: 3.0456624
• Molar Refractivity: 120.2571 cm^3
• Polarizability: 47.910812 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds