ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-amido}benzoate

• ChemBase ID: 218252
• Molecular Formular: C28H27N3O5
• Molecular Mass: 485.53108
• Monoisotopic Mass: 485.19507098
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc(C(=O)OCC)ccc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C28H27N3O5/c1-2-35-27(34)17-6-5-7-19(14-17)30-25(32)23-22-10-12-28(36-22)16-31(26(33)24(23)28)13-11-18-15-29-21-9-4-3-8-20(18)21/h3-10,12,14-15,22-24,29H,2,11,13,16H2,1H3,(H,30,32)/t22-,23-,24+,28-/m1/s1
• InChIKey: BWMLNTZNMVKVKI-QUIZSENMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-amido}benzoate
• IUPAC Traditional name: ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-amido}benzoate

Database IDs

• PubChem SID: 164274162
• PubChem CID: 25584258

CALCULATED PROPERTIES

• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.294593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0620122
• LogD (pH = 7.4): 3.0620117
• Log P: 3.0620122
• Molar Refractivity: 135.4568 cm^3
• Polarizability: 52.309982 Å^3

PROPERTIES

Product Information

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