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

• ChemBase ID: 225706
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H21N3O2/c1-15(27)18-12-26(22-9-5-3-7-17(18)22)14-23(28)25-11-10-21-19(13-25)16-6-2-4-8-20(16)24-21/h2-9,12,24H,10-11,13-14H2,1H3
• InChIKey: XSPYCQBOHXVTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281616
• PubChem CID: 71753483

CALCULATED PROPERTIES

• Acid pKa: 15.302352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5261476
• LogD (pH = 7.4): 2.5261476
• Log P: 2.5261476
• Molar Refractivity: 109.1408 cm^3
• Polarizability: 43.81155 Å^3
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds