2-(5-bromo-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 225708
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18BrN3O/c22-15-5-6-20-14(11-15)7-9-24(20)13-21(26)25-10-8-19-17(12-25)16-3-1-2-4-18(16)23-19/h1-7,9,11,23H,8,10,12-13H2
• InChIKey: RFBCQBLEIJPEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-bromoindol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164281618
• PubChem CID: 71753485

CALCULATED PROPERTIES

• Acid pKa: 15.514241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7372527
• LogD (pH = 7.4): 3.7372527
• Log P: 3.7372527
• Molar Refractivity: 106.3608 cm^3
• Polarizability: 42.649715 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds