2-(1H-indol-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 225826
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1ccc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-27-16-6-7-19-17(12-16)18-13-25(11-9-20(18)23-19)22(26)14-24-10-8-15-4-2-3-5-21(15)24/h2-8,10,12,23H,9,11,13-14H2,1H3
• InChIKey: WQFQJPMJFUYZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164281736
• PubChem CID: 71753595

CALCULATED PROPERTIES

• Acid pKa: 15.842872
• 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: 42.587112 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