5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase ID: 129324
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1cc(OC)cc2c1[nH]cc2C1=CCNCC1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3
• InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• Synonyms: RU-24,969; 5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

Database IDs

• CAS Number: 107008-28-6; 66611-26-5
• MDL Number: MFCD09864704
• PubChem SID: 162223618
• PubChem CID: 108029
• Wikipedia Title: RU-24,969

CALCULATED PROPERTIES

• Acid pKa: 16.485268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2740037
• LogD (pH = 7.4): -0.23324917
• Log P: 1.9084628
• Molar Refractivity: 69.7247 cm^3
• Polarizability: 27.950434 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%