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

• ChemBase ID: 247934
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c1(c2cc(C(=O)OC)ccc2[nH]c1)C1=CCN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-26-22(25)18-7-8-21-19(13-18)20(14-23-21)17-9-11-24(12-10-17)15-16-5-3-2-4-6-16/h2-9,13-14,23H,10-12,15H2,1H3
• InChIKey: KPXFWUYONUIQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carboxylate
• Synonyms: methyl 3-(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate

Database IDs

• PubChem SID: 164303844
• PubChem CID: 71758342

CALCULATED PROPERTIES

• Acid pKa: 15.577659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1133447
• LogD (pH = 7.4): 2.8010387
• Log P: 4.177132
• Molar Refractivity: 105.1941 cm^3
• Polarizability: 41.28792 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.738

Product Information

• Purity: 95%