N-(1H-indol-5-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225393
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-18-5-2-16(3-6-18)21(9-12-26-13-10-21)20(24)23-17-4-7-19-15(14-17)8-11-22-19/h2-8,11,14,22H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: ZJPZWUHCRNRGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281303
• PubChem CID: 56763597

CALCULATED PROPERTIES

• Acid pKa: 13.447123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.262871
• LogD (pH = 7.4): 3.2628706
• Log P: 3.262871
• Molar Refractivity: 101.8174 cm^3
• Polarizability: 39.857098 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds