5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase ID: 226867
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H28N2O4/c1-26-15-21(20-14-19(29-3)8-9-22(20)26)23(27)25-16-24(10-12-30-13-11-24)17-4-6-18(28-2)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,27)
• InChIKey: FRZSZGQDIOOTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-3-carboxamide

Database IDs

• PubChem SID: 164282777
• PubChem CID: 71754015

CALCULATED PROPERTIES

• Acid pKa: 15.33452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9882488
• LogD (pH = 7.4): 2.9882493
• Log P: 2.9882493
• Molar Refractivity: 116.7293 cm^3
• Polarizability: 45.770824 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds