2-[5-(benzyloxy)-1H-indol-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 223434
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)OCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O2/c31-27(28-14-12-22-17-29-25-9-5-4-8-24(22)25)18-30-15-13-21-16-23(10-11-26(21)30)32-19-20-6-2-1-3-7-20/h1-11,13,15-17,29H,12,14,18-19H2,(H,28,31)
• InChIKey: IWIDFECJOBYMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279344
• PubChem CID: 49652223

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.433884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8690987
• LogD (pH = 7.4): 4.8690987
• Log P: 4.8690987
• Molar Refractivity: 126.3746 cm^3
• Polarizability: 51.12008 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds