tert-butyl 4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 63653
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1c2[nH]cc(C3=CCN(CC3)C(=O)OC(C)(C)C)c2ccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)20-10-8-13(9-11-20)15-12-19-16-7-5-4-6-14(15)16/h4-8,12,19H,9-11H2,1-3H3
• InChIKey: IGPOPAOZUHAGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-indol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate; tert-butyl 4-(1H-indol-3-yl)-3,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 155302-27-5
• MDL Number: MFCD08234472
• PubChem SID: 162029392
• PubChem CID: 16227686

CALCULATED PROPERTIES

• Acid pKa: 16.228851
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.349327
• LogD (pH = 7.4): 3.349327
• Log P: 3.349327
• Molar Refractivity: 88.2566 cm^3
• Polarizability: 34.97253 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.162

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%