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

• ChemBase ID: 217487
• Molecular Formular: C25H22ClN3O3
• Molecular Mass: 447.91348
• Monoisotopic Mass: 447.13496926
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)c1ccc(cc1)Cl
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Cl)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H22ClN3O3/c26-16-5-7-17(8-6-16)29-14-25-11-9-20(32-25)21(22(25)24(29)31)23(30)27-12-10-15-13-28-19-4-2-1-3-18(15)19/h1-9,11,13,20-22,28H,10,12,14H2,(H,27,30)/t20-,21-,22+,25-/m1/s1
• InChIKey: KCUQSZVBQFZEBC-ILSIFQBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273397
• PubChem CID: 71753271

CALCULATED PROPERTIES

• Acid pKa: 13.1048155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9461617
• LogD (pH = 7.4): 2.946161
• Log P: 2.946162
• Molar Refractivity: 121.7069 cm^3
• Polarizability: 47.907433 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