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

• ChemBase ID: 221929
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O/c25-21(11-14-12-22-18-7-3-1-5-15(14)18)24-10-9-20-17(13-24)16-6-2-4-8-19(16)23-20/h1-8,12,22-23H,9-11,13H2
• InChIKey: FKJYLBUKSOWNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277839
• PubChem CID: 18138705

CALCULATED PROPERTIES

• Acid pKa: 15.404992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.904589
• LogD (pH = 7.4): 2.904589
• Log P: 2.904589
• Molar Refractivity: 99.0643 cm^3
• Polarizability: 40.11489 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