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

• ChemBase ID: 225433
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: n1(ccc2c1cccc2)CCNC(=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c25-21(22(11-16-26-17-12-22)19-7-2-1-3-8-19)23-13-15-24-14-10-18-6-4-5-9-20(18)24/h1-10,14H,11-13,15-17H2,(H,23,25)
• InChIKey: KPPQLVFJIDUMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281343
• PubChem CID: 56763634

CALCULATED PROPERTIES

• Acid pKa: 15.778895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4283707
• LogD (pH = 7.4): 3.4283707
• Log P: 3.4283707
• Molar Refractivity: 102.7815 cm^3
• Polarizability: 41.06574 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds