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

• ChemBase ID: 225238
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)C1(CCOCC1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C22H23ClN2O2/c23-18-6-7-20-19(14-18)16(15-25-20)8-11-24-21(26)22(9-12-27-13-10-22)17-4-2-1-3-5-17/h1-7,14-15,25H,8-13H2,(H,24,26)
• InChIKey: UZFOTKZBWCRSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281148
• PubChem CID: 56723778

CALCULATED PROPERTIES

• Acid pKa: 15.027472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0201526
• LogD (pH = 7.4): 4.0201526
• Log P: 4.0201526
• Molar Refractivity: 107.9682 cm^3
• Polarizability: 42.893166 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds