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

• ChemBase ID: 217747
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccc(cc1)OC)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C26H25N3O4/c1-32-18-8-6-17(7-9-18)28-24(30)22-21-10-12-26(33-21)15-29(25(31)23(22)26)13-11-16-14-27-20-5-3-2-4-19(16)20/h2-10,12,14,21-23,27H,11,13,15H2,1H3,(H,28,30)/t21-,22-,23+,26-/m1/s1
• InChIKey: GQSLKPPTVBXLHB-KWNHSTDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273657
• PubChem CID: 25581622

CALCULATED PROPERTIES

• Acid pKa: 13.713859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.544056
• LogD (pH = 7.4): 2.5440557
• Log P: 2.544056
• Molar Refractivity: 125.1461 cm^3
• Polarizability: 48.565056 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds