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

• ChemBase ID: 218517
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)NC1CC1)C=C3)CN(C2=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)NC1CC1
• InChI: InChI=1S/C22H23N3O3/c26-20(24-14-5-6-14)18-17-7-9-22(28-17)12-25(21(27)19(18)22)10-8-13-11-23-16-4-2-1-3-15(13)16/h1-4,7,9,11,14,17-19,23H,5-6,8,10,12H2,(H,24,26)/t17-,18+,19+,22-/m1/s1
• InChIKey: UMKQPCNEQUXZCN-MDPIYQRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[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-cyclopropyl-3-[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: 164274427
• PubChem CID: 71753305

CALCULATED PROPERTIES

• Acid pKa: 15.283028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1497233
• LogD (pH = 7.4): 1.1497233
• Log P: 1.1497233
• Molar Refractivity: 104.3357 cm^3
• Polarizability: 41.26081 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds