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

• ChemBase ID: 217680
• Molecular Formular: C25H22ClN3O3
• Molecular Mass: 447.91348
• Monoisotopic Mass: 447.13496926
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1c(Cl)cccc1)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)Nc1ccccc1Cl
• InChI: InChI=1S/C25H22ClN3O3/c26-17-6-2-4-8-19(17)28-23(30)21-20-9-11-25(32-20)14-29(24(31)22(21)25)12-10-15-13-27-18-7-3-1-5-16(15)18/h1-9,11,13,20-22,27H,10,12,14H2,(H,28,30)/t20-,21-,22+,25-/m1/s1
• InChIKey: JKCDUQKQKPKOSA-ILSIFQBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[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: N-(2-chlorophenyl)-3-[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: 164273590
• PubChem CID: 25581478

CALCULATED PROPERTIES

• Acid pKa: 12.4665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3057718
• LogD (pH = 7.4): 3.3057683
• Log P: 3.3057718
• Molar Refractivity: 123.4877 cm^3
• Polarizability: 47.924667 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds