4-(4-methylpyridin-3-yl)-1H-indole

• ChemBase ID: 457435
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1(c2c([nH]cc2)ccc1)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1c1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H12N2/c1-10-5-7-15-9-13(10)11-3-2-4-14-12(11)6-8-16-14/h2-9,16H,1H3
• InChIKey: TXCZJIRMLQPMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpyridin-3-yl)-1H-indole
• IUPAC Traditional name: 4-(4-methylpyridin-3-yl)-1H-indole
• Synonyms: 4-(4-methylpyridin-3-yl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.25951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7578802
• LogD (pH = 7.4): 3.0101461
• Log P: 3.0149822
• Molar Refractivity: 65.165 cm^3
• Polarizability: 27.570461 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.72
• LOG S: -3.04
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1