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

• ChemBase ID: 217988
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCc2ncccc2)C=C3)CN(C1=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)NCc1ccccn1
• InChI: InChI=1S/C25H24N4O3/c30-23(28-14-17-5-3-4-11-26-17)21-20-8-10-25(32-20)15-29(24(31)22(21)25)12-9-16-13-27-19-7-2-1-6-18(16)19/h1-8,10-11,13,20-22,27H,9,12,14-15H2,(H,28,30)/t20-,21+,22+,25-/m0/s1
• InChIKey: RQLZILOXHMFMSJ-OUMCCJGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273898
• PubChem CID: 71753291

CALCULATED PROPERTIES

• Acid pKa: 13.918342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.254449
• LogD (pH = 7.4): 1.2721997
• Log P: 1.2724314
• Molar Refractivity: 119.058 cm^3
• Polarizability: 47.00046 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds