N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 639434
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C19H23ClN4O/c1-3-18-21-9-11-24(18)10-7-19(25)22-8-6-15-13(2)23-17-5-4-14(20)12-16(15)17/h4-5,9,11-12,23H,3,6-8,10H2,1-2H3,(H,22,25)
• InChIKey: QSAOYKKQSIWFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.752344
• Log P: 2.9492843
• Molar Refractivity: 100.8886 cm^3
• Polarizability: 39.58142 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.151862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9553292

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2