N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 182465
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: [nH]1cc(c2c1ccc(c2)OCc1ccccc1)CCNC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C22H20N2O3/c25-22(21-7-4-12-26-21)23-11-10-17-14-24-20-9-8-18(13-19(17)20)27-15-16-5-2-1-3-6-16/h1-9,12-14,24H,10-11,15H2,(H,23,25)
• InChIKey: RAFONWXICORXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164238375
• PubChem CID: 1068755

CALCULATED PROPERTIES

• Acid pKa: 14.024104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.786507
• LogD (pH = 7.4): 3.786507
• Log P: 3.786507
• Molar Refractivity: 103.9539 cm^3
• Polarizability: 40.624355 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds