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

• ChemBase ID: 218954
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCC(C)C)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)C
• InChI: InChI=1S/C24H29N3O3/c1-15(2)8-11-25-22(28)20-19-7-10-24(30-19)14-27(23(29)21(20)24)12-9-16-13-26-18-6-4-3-5-17(16)18/h3-7,10,13,15,19-21,26H,8-9,11-12,14H2,1-2H3,(H,25,28)/t19-,20+,21+,24-/m0/s1
• InChIKey: FBOFDJFMOZCIEN-BLRYILKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274864
• PubChem CID: 71753317

CALCULATED PROPERTIES

• Acid pKa: 15.499569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2950768
• LogD (pH = 7.4): 2.2950768
• Log P: 2.2950768
• Molar Refractivity: 115.5467 cm^3
• Polarizability: 45.6749 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds