1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 225596
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H18BrN3O/c22-17-6-3-5-15-16-12-25(11-9-18(16)23-21(15)17)20(26)13-24-10-8-14-4-1-2-7-19(14)24/h1-8,10,23H,9,11-13H2
• InChIKey: CTMSERRFWPXDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(indol-1-yl)ethanone

Database IDs

• PubChem SID: 164281506
• PubChem CID: 56829148

CALCULATED PROPERTIES

• Acid pKa: 14.602319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7372527
• LogD (pH = 7.4): 3.7372525
• Log P: 3.7372527
• Molar Refractivity: 106.3608 cm^3
• Polarizability: 42.6579 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