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

• ChemBase ID: 221812
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Cc2c([nH]c3c2cccc3)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O/c1-14-17(15-6-2-4-8-19(15)23-14)12-22(26)25-11-10-21-18(13-25)16-7-3-5-9-20(16)24-21/h2-9,23-24H,10-13H2,1H3
• InChIKey: YMGYPUHYQQMESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277722
• PubChem CID: 29148335

CALCULATED PROPERTIES

• Acid pKa: 15.4429
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1041503
• LogD (pH = 7.4): 3.1041503
• Log P: 3.1041503
• Molar Refractivity: 104.214 cm^3
• Polarizability: 41.878143 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