N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

• ChemBase ID: 225250
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C23H25ClN2O3/c1-28-19-5-2-17(3-6-19)23(9-12-29-13-10-23)22(27)25-11-8-16-15-26-21-7-4-18(24)14-20(16)21/h2-7,14-15,26H,8-13H2,1H3,(H,25,27)
• InChIKey: CVOLGKXIZJMNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281160
• PubChem CID: 56723788

CALCULATED PROPERTIES

• Acid pKa: 14.902186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8624816
• LogD (pH = 7.4): 3.8624816
• Log P: 3.8624816
• Molar Refractivity: 114.4314 cm^3
• Polarizability: 45.40315 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds