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

• ChemBase ID: 225704
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-27-16-6-7-21-15(12-16)8-10-24(21)14-22(26)25-11-9-20-18(13-25)17-4-2-3-5-19(17)23-20/h2-8,10,12,23H,9,11,13-14H2,1H3
• InChIKey: UDDARRMWQIOEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281614
• PubChem CID: 71753481

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: 42.587097 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