1-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

• ChemBase ID: 540544
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(n(cc3)CC)cc2)C1)CCc1ccccc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-25-13-11-18-14-19(8-9-21(18)25)23(28)24-20-15-22(27)26(16-20)12-10-17-6-4-3-5-7-17/h3-9,11,13-14,20H,2,10,12,15-16H2,1H3,(H,24,28)
• InChIKey: LKASKVOLSCOTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]indole-5-carboxamide
• Synonyms: 1-ethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.050812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9835901
• LogD (pH = 7.4): 2.9835901
• Log P: 2.9835901
• Molar Refractivity: 110.2333 cm^3
• Polarizability: 43.104473 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.61
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6