N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide

• ChemBase ID: 221731
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(ncc(s1)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)n1cccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1cnc(s1)n1cccc1)c[nH]2
• InChI: InChI=1S/C20H20N4O2S/c1-26-15-4-5-18-17(10-15)14(12-22-18)6-7-21-19(25)11-16-13-23-20(27-16)24-8-2-3-9-24/h2-5,8-10,12-13,22H,6-7,11H2,1H3,(H,21,25)
• InChIKey: BJPCQAXPBBVOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-(pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide

Database IDs

• PubChem SID: 164277641
• PubChem CID: 29148101

CALCULATED PROPERTIES

• Acid pKa: 15.456186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.864117
• LogD (pH = 7.4): 2.8643963
• Log P: 2.8644
• Molar Refractivity: 115.22 cm^3
• Polarizability: 41.29856 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds