6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine

• ChemBase ID: 4858
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: Nc1cccc(CCc2ccc3cc[nH]c3c2)n1
• Canonical SMILES: Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
• InChIKey: OSHSZKRWKLQZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine
• Synonyms: 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE

Database IDs

• PubChem SID: 99443677; 160968290
• PubChem CID: 11586735

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4112742
• LogD (pH = 7.4): 2.7455993
• Log P: 3.0301456
• Molar Refractivity: 73.9159 cm^3
• Polarizability: 28.966757 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -4.12
• Solubility (Water): 1.82e-02 g/l

DETAILS

DrugBank - DB07206

Drug information: experimental