3-(furan-2-ylmethyl)-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: 217139
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=O)Cc1occc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccco1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N3O4/c28-22(25-10-8-15-12-26-18-6-2-1-5-17(15)18)20-19-7-9-24(31-19)14-27(23(29)21(20)24)13-16-4-3-11-30-16/h1-7,9,11-12,19-21,26H,8,10,13-14H2,(H,25,28)/t19-,20+,21+,24-/m0/s1
• InChIKey: HIZDGMOITDTFEJ-BLRYILKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164273049
• PubChem CID: 71753264

CALCULATED PROPERTIES

• Acid pKa: 15.185638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4688785
• LogD (pH = 7.4): 1.4688785
• Log P: 1.4688785
• Molar Refractivity: 114.128 cm^3
• Polarizability: 44.764973 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds