4-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 226408
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1c[nH]c2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H21N3O2S/c1-4-15-17(24-11(2)21-15)18(22)19-8-7-12-10-20-16-6-5-13(23-3)9-14(12)16/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,19,22)
• InChIKey: MQVBTJCVPLJIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

Database IDs

• PubChem SID: 164282318
• PubChem CID: 71692349

CALCULATED PROPERTIES

• Acid pKa: 13.888743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7479093
• LogD (pH = 7.4): 2.747989
• Log P: 2.7479901
• Molar Refractivity: 95.602 cm^3
• Polarizability: 37.303223 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds