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

• ChemBase ID: 223127
• Molecular Formular: C22H20BrN3O
• Molecular Mass: 422.3177
• Monoisotopic Mass: 421.07897428
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)Cc1c([nH]c3c1cccc3)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20BrN3O/c1-13-16(14-5-2-3-8-19(14)24-13)11-21(27)26-10-9-20-17(12-26)15-6-4-7-18(23)22(15)25-20/h2-8,24-25H,9-12H2,1H3
• InChIKey: JXFFBVOFGPUAHL-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-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164279037
• PubChem CID: 45490713

CALCULATED PROPERTIES

• Acid pKa: 14.592933
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8729029
• LogD (pH = 7.4): 3.8729029
• Log P: 3.8729029
• Molar Refractivity: 111.8368 cm^3
• Polarizability: 44.418507 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds