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

• ChemBase ID: 217823
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2ccc(cc2)OC)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C28H29N3O4/c1-34-20-8-6-18(7-9-20)11-14-29-26(32)24-23-10-13-28(35-23)17-31(27(33)25(24)28)15-12-19-16-30-22-5-3-2-4-21(19)22/h2-10,13,16,23-25,30H,11-12,14-15,17H2,1H3,(H,29,32)/t23-,24+,25+,28-/m0/s1
• InChIKey: SULYAKFLJLBQCZ-FQJHJXCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273733
• PubChem CID: 71753282

CALCULATED PROPERTIES

• Acid pKa: 15.339635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5396218
• LogD (pH = 7.4): 2.5396218
• Log P: 2.5396218
• Molar Refractivity: 132.9553 cm^3
• Polarizability: 52.261112 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds