N-[3-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 354273
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-14-21(26)25-11-5-10-20(25)22(27)23-17-8-4-7-15(12-17)19-13-16-6-2-3-9-18(16)24-19/h2-4,6-9,12-13,20,24H,5,10-11,14H2,1H3,(H,23,27)
• InChIKey: NJOKUKNRLNVMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(methoxyacetyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4389696
• LogD (pH = 7.4): 2.438969
• Log P: 2.4389696
• Molar Refractivity: 108.4611 cm^3
• Polarizability: 43.593098 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: -4.86
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4