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

• ChemBase ID: 225759
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c12ccn(c1cccc2C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C23H26N2O3/c1-25-13-10-19-20(4-3-5-21(19)25)22(26)24-16-23(11-14-28-15-12-23)17-6-8-18(27-2)9-7-17/h3-10,13H,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: HGUNEKUQNKTQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281669
• PubChem CID: 71753532

CALCULATED PROPERTIES

• Acid pKa: 15.32136
• 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: 43.262115 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