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

• ChemBase ID: 217710
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=O)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccncc1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O3/c30-23(27-12-8-17-13-28-19-4-2-1-3-18(17)19)21-20-5-9-25(32-20)15-29(24(31)22(21)25)14-16-6-10-26-11-7-16/h1-7,9-11,13,20-22,28H,8,12,14-15H2,(H,27,30)/t20-,21+,22+,25-/m0/s1
• InChIKey: JVWWLZIATOOHAQ-OUMCCJGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273620
• PubChem CID: 71753278

CALCULATED PROPERTIES

• Acid pKa: 15.309794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0813562
• LogD (pH = 7.4): 1.1893399
• Log P: 1.1909595
• Molar Refractivity: 119.5802 cm^3
• Polarizability: 46.999317 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