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

• ChemBase ID: 526533
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCC1C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14(25)24-11-5-10-20(24)21(26)22-17-8-4-7-15(12-17)19-13-16-6-2-3-9-18(16)23-19/h2-4,6-9,12-13,20,23H,5,10-11H2,1H3,(H,22,26)
• InChIKey: OSBFFMUXOBLBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6130912
• LogD (pH = 7.4): 2.6130905
• Log P: 2.6130912
• Molar Refractivity: 102.0077 cm^3
• Polarizability: 41.088173 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.92
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3