5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-indole

• ChemBase ID: 725724
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c1(C(=O)N2CCCC2)c(c2cc3c([nH]cc3)cc2)nccc1
• Canonical SMILES: O=C(c1cccnc1c1ccc2c(c1)cc[nH]2)N1CCCC1
• InChI: InChI=1S/C18H17N3O/c22-18(21-10-1-2-11-21)15-4-3-8-20-17(15)14-5-6-16-13(12-14)7-9-19-16/h3-9,12,19H,1-2,10-11H2
• InChIKey: GHGRCFBQKZZFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-indole
• IUPAC Traditional name: 5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-indole
• Synonyms: 5-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.016083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5885305
• LogD (pH = 7.4): 2.5911672
• Log P: 2.591201
• Molar Refractivity: 86.1646 cm^3
• Polarizability: 35.133427 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.23
• LOG S: -2.38
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2