3-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-indole

• ChemBase ID: 248815
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O/c1-24-18-8-6-16(7-9-18)15-23-12-10-17(11-13-23)20-14-22-21-5-3-2-4-19(20)21/h2-10,14,22H,11-13,15H2,1H3
• InChIKey: HDARUHQXURTTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-indole
• IUPAC Traditional name: 3-{1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}-1H-indole
• Synonyms: 3-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-indole

Database IDs

• PubChem SID: 164304725
• PubChem CID: 71758594

CALCULATED PROPERTIES

• Acid pKa: 16.230257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1817068
• LogD (pH = 7.4): 2.9405882
• Log P: 4.015984
• Molar Refractivity: 99.632 cm^3
• Polarizability: 39.43882 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.382

Product Information

• Purity: 95%