3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218092
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccccc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)Nc1ccccc1
• InChI: InChI=1S/C25H23N3O3/c29-23(27-17-6-2-1-3-7-17)21-20-10-12-25(31-20)15-28(24(30)22(21)25)13-11-16-14-26-19-9-5-4-8-18(16)19/h1-10,12,14,20-22,26H,11,13,15H2,(H,27,29)/t20-,21-,22+,25-/m1/s1
• InChIKey: YEVPHJIBDVTKJC-ILSIFQBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274002
• PubChem CID: 25583205

CALCULATED PROPERTIES

• Acid pKa: 13.536239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7017272
• LogD (pH = 7.4): 2.701727
• Log P: 2.7017272
• Molar Refractivity: 118.6829 cm^3
• Polarizability: 46.053642 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds