3-[2-(pyridin-4-yl)ethyl]-1H-indole

• ChemBase ID: 1720
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: c1(CCc2ccncc2)c[nH]c2c1cccc2
• Canonical SMILES: n1ccc(cc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
• InChIKey: UUEYCHLWAOBOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-4-yl)ethyl]-1H-indole
• IUPAC Traditional name: 3-[2-(pyridin-4-yl)ethyl]-1H-indole
• Synonyms: Inhibitor of P38 Kinase

Database IDs

• PubChem SID: 160965176; 46506330
• PubChem CID: 27934

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.27855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0575395
• LogD (pH = 7.4): 3.3834968
• Log P: 3.390698
• Molar Refractivity: 69.3258 cm^3
• Polarizability: 27.863523 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -4.41
• Solubility (Water): 8.69e-03 g/l

DETAILS

DrugBank - DB01953

Drug information: experimental