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

• ChemBase ID: 217795
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCCCC)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C24H29N3O3/c1-2-3-6-12-25-22(28)20-19-9-11-24(30-19)15-27(23(29)21(20)24)13-10-16-14-26-18-8-5-4-7-17(16)18/h4-5,7-9,11,14,19-21,26H,2-3,6,10,12-13,15H2,1H3,(H,25,28)/t19-,20+,21+,24-/m0/s1
• InChIKey: FISGPBUWTXPNRF-BLRYILKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273705
• PubChem CID: 71753281

CALCULATED PROPERTIES

• Acid pKa: 15.499822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4526265
• LogD (pH = 7.4): 2.4526265
• Log P: 2.4526265
• Molar Refractivity: 115.5991 cm^3
• Polarizability: 45.6749 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds