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

• ChemBase ID: 218702
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=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)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H28N4O3/c34-27(30-13-10-18-15-31-22-7-3-1-5-20(18)22)25-24-9-12-29(36-24)17-33(28(35)26(25)29)14-11-19-16-32-23-8-4-2-6-21(19)23/h1-9,12,15-16,24-26,31-32H,10-11,13-14,17H2,(H,30,34)/t24-,25+,26+,29-/m0/s1
• InChIKey: KEJXYMQLJYZAFQ-OSSDZZHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-bis[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,3-bis[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: 164274612
• PubChem CID: 71753307

CALCULATED PROPERTIES

• Acid pKa: 15.398656
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.796055
• LogD (pH = 7.4): 2.796055
• Log P: 2.796055
• Molar Refractivity: 137.5786 cm^3
• Polarizability: 54.970287 Å^3
• Polar Surface Area: 90.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds