3-(2H-1,3-benzodioxol-5-yl)-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: 216807
• Molecular Formular: C26H23N3O5
• Molecular Mass: 457.47792
• Monoisotopic Mass: 457.16377085
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H23N3O5/c30-24(27-10-8-15-12-28-18-4-2-1-3-17(15)18)22-20-7-9-26(34-20)13-29(25(31)23(22)26)16-5-6-19-21(11-16)33-14-32-19/h1-7,9,11-12,20,22-23,28H,8,10,13-14H2,(H,27,30)/t20-,22+,23+,26-/m1/s1
• InChIKey: TYISQZWULVEIOK-NANGSVCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164272717
• PubChem CID: 71753256

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.106637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9653506
• LogD (pH = 7.4): 1.9653498
• Log P: 1.9653507
• Molar Refractivity: 122.669 cm^3
• Polarizability: 48.515717 Å^3
• Polar Surface Area: 92.89 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds