N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide

• ChemBase ID: 511696
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2cc3[nH]ccc3cc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N3O2/c25-20-13-18(14-24(20)11-9-15-4-2-1-3-5-15)23-21(26)17-7-6-16-8-10-22-19(16)12-17/h1-8,10,12,18,22H,9,11,13-14H2,(H,23,26)
• InChIKey: RHLVBWMRWLDGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• Synonyms: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.403106
• LogD (pH = 7.4): 2.4031062
• Log P: 2.4031062
• Molar Refractivity: 100.588 cm^3
• Polarizability: 39.50005 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.57
• LOG S: -4.42
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5