(9S)-11-[3-(6-bromo-1H-indol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 220327
• Molecular Formular: C22H22BrN3O2
• Molecular Mass: 440.33298
• Monoisotopic Mass: 439.08953896
• SMILES: n12c([C@@H]3CN(C(=O)CCn4c5c(cc4)ccc(c5)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc2c(c1)n(CCC(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc2
• InChI: InChI=1S/C22H22BrN3O2/c23-18-5-4-16-6-8-24(20(16)11-18)9-7-21(27)25-12-15-10-17(14-25)19-2-1-3-22(28)26(19)13-15/h1-6,8,11,15,17H,7,9-10,12-14H2
• InChIKey: ZTBJTNZXYAYXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-[3-(6-bromo-1H-indol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-[3-(6-bromoindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164276237
• PubChem CID: 42648610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3328662
• LogD (pH = 7.4): 2.332867
• Log P: 2.332867
• Molar Refractivity: 114.2985 cm^3
• Polarizability: 43.75157 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds