(1S,9S)-11-[2-(5-bromo-1H-indol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221630
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: n12c([C@@H]3CN(C(=O)Cn4c5c(cc4)cc(cc5)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc2c(c1)ccn2CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20BrN3O2/c22-17-4-5-18-15(9-17)6-7-23(18)13-21(27)24-10-14-8-16(12-24)19-2-1-3-20(26)25(19)11-14/h1-7,9,14,16H,8,10-13H2
• InChIKey: CXCWNFRQHRYBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(5-bromo-1H-indol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(5-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277540
• PubChem CID: 42648857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0958543
• LogD (pH = 7.4): 2.0958543
• Log P: 2.0958543
• Molar Refractivity: 109.5991 cm^3
• Polarizability: 41.9175 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds