2-(5-methyl-1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 583959
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H11N3/c1-10-4-5-14-12(7-10)13(9-18-14)15-11(8-16)3-2-6-17-15/h2-7,9,18H,1H3
• InChIKey: UOVNSSKJQZSQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-indol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(5-methyl-1H-indol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-(5-methyl-1H-indol-3-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.256921
• LogD (pH = 7.4): 3.2569284
• Log P: 3.2569287
• Molar Refractivity: 70.5146 cm^3
• Polarizability: 29.336525 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.4
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1