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

• ChemBase ID: 226717
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c12ccn(c1cccc2OC)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCn1ccc2c1cccc2OC
• InChI: InChI=1S/C24H28N2O4/c1-28-19-8-6-18(7-9-19)24(11-16-30-17-12-24)23(27)25-13-15-26-14-10-20-21(26)4-3-5-22(20)29-2/h3-10,14H,11-13,15-17H2,1-2H3,(H,25,27)
• InChIKey: QPKOEAPKVXOZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282627
• PubChem CID: 71753871

CALCULATED PROPERTIES

• Acid pKa: 15.4470215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.113028
• LogD (pH = 7.4): 3.1130283
• Log P: 3.1130283
• Molar Refractivity: 115.7079 cm^3
• Polarizability: 46.065968 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds