5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase ID: 764453
• Molecular Formular: C19H20FN3
• Molecular Mass: 309.3806032
• Monoisotopic Mass: 309.16412588
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H20FN3/c1-13-15-11-14(20)7-8-16(15)22-18(13)12-23-10-4-6-19(23)17-5-2-3-9-21-17/h2-3,5,7-9,11,19,22H,4,6,10,12H2,1H3
• InChIKey: LZQJVRJEMZMFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6992536
• LogD (pH = 7.4): 3.3767514
• Log P: 3.7955554
• Molar Refractivity: 90.0421 cm^3
• Polarizability: 35.6589 Å^3
• Polar Surface Area: 31.92 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: 2.65
• LOG S: -1.41
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3