N-[4-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 789212
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-14-21(26)25-12-4-7-20(25)22(27)23-17-10-8-15(9-11-17)19-13-16-5-2-3-6-18(16)24-19/h2-3,5-6,8-11,13,20,24H,4,7,12,14H2,1H3,(H,23,27)
• InChIKey: LWEVJPGRCAKUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1H-indol-2-yl)phenyl]-1-(methoxyacetyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2615595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4389696
• LogD (pH = 7.4): 2.4389691
• Log P: 2.4389696
• Molar Refractivity: 108.4611 cm^3
• Polarizability: 43.591732 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.93
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4