2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 620593
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O/c23-19(12-14-13-21-16-7-2-1-6-15(14)16)22-11-5-9-18(22)17-8-3-4-10-20-17/h1-4,6-8,10,13,18,21H,5,9,11-12H2
• InChIKey: UGKACSGVATZXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5419192
• LogD (pH = 7.4): 2.556009
• Log P: 2.556192
• Molar Refractivity: 89.2875 cm^3
• Polarizability: 35.784214 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -1.74
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3