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

• ChemBase ID: 40609
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C1=CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)C
• InChI: InChI=1S/C15H18N2O/c1-17-7-5-11(6-8-17)14-10-16-15-4-3-12(18-2)9-13(14)15/h3-5,9-10,16H,6-8H2,1-2H3
• InChIKey: TTZUYLGBEOWNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
• Synonyms: 4-(5-Methoxy-1H-indol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridine; 5-Methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole; 5-Methoxy-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole

Database IDs

• CAS Number: 55556-41-7
• MDL Number: MFCD08276947
• PubChem SID: 162045372
• PubChem CID: 3055249

CALCULATED PROPERTIES

• Acid pKa: 16.48468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6346471
• LogD (pH = 7.4): 1.1045221
• Log P: 2.2915108
• Molar Refractivity: 75.0194 cm^3
• Polarizability: 29.797447 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%