N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225757
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-25-20-6-4-3-5-17(20)15-21(25)22(26)24-16-23(11-13-28-14-12-23)18-7-9-19(27-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: HAWIXNAWYYVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281667
• PubChem CID: 71753530

CALCULATED PROPERTIES

• Acid pKa: 15.90391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0659215
• LogD (pH = 7.4): 3.0659218
• Log P: 3.0659218
• Molar Refractivity: 110.1436 cm^3
• Polarizability: 43.26466 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