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

• ChemBase ID: 225713
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H19N3O/c25-21(14-23-11-9-15-5-1-4-8-20(15)23)24-12-10-19-17(13-24)16-6-2-3-7-18(16)22-19/h1-9,11,22H,10,12-14H2
• InChIKey: FIGXBDGORURNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281623
• PubChem CID: 71753490

CALCULATED PROPERTIES

• Acid pKa: 15.514241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9685
• LogD (pH = 7.4): 2.9685
• Log P: 2.9685
• Molar Refractivity: 98.738 cm^3
• Polarizability: 40.11632 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds