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

• ChemBase ID: 225189
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c25-21(22(11-14-26-15-12-22)18-6-2-1-3-7-18)23-13-10-17-16-24-20-9-5-4-8-19(17)20/h1-9,16,24H,10-15H2,(H,23,25)
• InChIKey: SNKHZTUIZXPMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281099
• PubChem CID: 1508773

CALCULATED PROPERTIES

• Acid pKa: 15.654982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4161081
• LogD (pH = 7.4): 3.4161081
• Log P: 3.4161081
• Molar Refractivity: 103.1634 cm^3
• Polarizability: 41.064754 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