N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamide

• ChemBase ID: 221174
• Molecular Formular: C25H27N3O2S
• Molecular Mass: 433.56578
• Monoisotopic Mass: 433.18239812
• SMILES: n1c(scc1CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1csc(n1)c1ccc(cc1)C(C)C)c[nH]2
• InChI: InChI=1S/C25H27N3O2S/c1-16(2)17-4-6-18(7-5-17)25-28-20(15-31-25)12-24(29)26-11-10-19-14-27-23-9-8-21(30-3)13-22(19)23/h4-9,13-16,27H,10-12H2,1-3H3,(H,26,29)
• InChIKey: RSQFEOZNIOIZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamide
• IUPAC Traditional name: 2-[2-(4-isopropylphenyl)-1,3-thiazol-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164277084
• PubChem CID: 42507302

CALCULATED PROPERTIES

• Acid pKa: 15.36571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2962165
• LogD (pH = 7.4): 5.296373
• Log P: 5.2963753
• Molar Refractivity: 135.1306 cm^3
• Polarizability: 49.728153 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds