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

• ChemBase ID: 225306
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(ccc2c1cccc2)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-20-8-6-19(7-9-20)23(11-16-28-17-12-23)22(26)24-13-15-25-14-10-18-4-2-3-5-21(18)25/h2-10,14H,11-13,15-17H2,1H3,(H,24,26)
• InChIKey: SQZZPSVFDQWPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281216
• PubChem CID: 56763520

CALCULATED PROPERTIES

• Acid pKa: 15.585322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2706995
• LogD (pH = 7.4): 3.2706995
• Log P: 3.2706995
• Molar Refractivity: 109.2447 cm^3
• Polarizability: 43.55869 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds