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

• ChemBase ID: 225668
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-27-21-8-4-7-20-16(21)9-11-24(20)14-22(26)25-12-10-19-17(13-25)15-5-2-3-6-18(15)23-19/h2-9,11,23H,10,12-14H2,1H3
• InChIKey: HGVPPIYQKVAVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281578
• PubChem CID: 71753447

CALCULATED PROPERTIES

• Acid pKa: 15.514241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8108287
• LogD (pH = 7.4): 2.8108287
• Log P: 2.8108287
• Molar Refractivity: 105.2012 cm^3
• Polarizability: 42.591118 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds