4-(4-methoxyphenyl)-N-[1-(propan-2-yl)-1H-indol-4-yl]oxane-4-carboxamide

• ChemBase ID: 227746
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1(c2c(cc1)c(NC(=O)C1(c3ccc(cc3)OC)CCOCC1)ccc2)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C24H28N2O3/c1-17(2)26-14-11-20-21(5-4-6-22(20)26)25-23(27)24(12-15-29-16-13-24)18-7-9-19(28-3)10-8-18/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: LJZQMDYVNPQDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-[1-(propan-2-yl)-1H-indol-4-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-(1-isopropylindol-4-yl)-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164283656
• PubChem CID: 71754866

CALCULATED PROPERTIES

• Acid pKa: 12.815808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.25993
• LogD (pH = 7.4): 4.259928
• Log P: 4.25993
• Molar Refractivity: 115.8815 cm^3
• Polarizability: 45.311424 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