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

• ChemBase ID: 225758
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1(c3ccc(cc3)OC)CCOCC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C23H26N2O3/c1-25-12-9-17-15-18(3-8-21(17)25)22(26)24-16-23(10-13-28-14-11-23)19-4-6-20(27-2)7-5-19/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: VHNPIPQRJPPYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281668
• PubChem CID: 71753531

CALCULATED PROPERTIES

• Acid pKa: 14.976353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.14592
• LogD (pH = 7.4): 3.1459205
• Log P: 3.1459208
• Molar Refractivity: 110.2661 cm^3
• Polarizability: 43.25732 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds