3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 227551
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)CC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(C)nn(c1C)CC)c[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-5-25-15(3)18(14(2)24-25)7-9-21(26)22-11-10-16-13-23-20-8-6-17(27-4)12-19(16)20/h6,8,12-13,23H,5,7,9-11H2,1-4H3,(H,22,26)
• InChIKey: VZYIRJFULSQUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283461
• PubChem CID: 71754681

CALCULATED PROPERTIES

• Acid pKa: 15.678198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5397618
• LogD (pH = 7.4): 2.542091
• Log P: 2.5421207
• Molar Refractivity: 118.996 cm^3
• Polarizability: 41.992397 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds