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

• ChemBase ID: 226478
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Cc2nc(sc2)c2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O2S/c1-28-17-6-4-5-15(11-17)23-24-16(14-29-23)12-22(27)26-10-9-21-19(13-26)18-7-2-3-8-20(18)25-21/h2-8,11,14,25H,9-10,12-13H2,1H3
• InChIKey: JZPHQHXIZFPKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282388
• PubChem CID: 71753643

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7174344
• LogD (pH = 7.4): 3.7175672
• Log P: 3.7175689
• Molar Refractivity: 124.379 cm^3
• Polarizability: 45.383957 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds