tert-butyl 4-(1H-indol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 63689
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C1C(n2ccc3c2cccc3)CCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCC(CC1)n1ccc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)19-11-9-15(10-12-19)20-13-8-14-6-4-5-7-16(14)20/h4-8,13,15H,9-12H2,1-3H3
• InChIKey: VJCXACABXTXLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-indol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(indol-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-indol-1-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 170364-89-3
• MDL Number: MFCD09833914
• PubChem SID: 162029428
• PubChem CID: 11335597

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.222635
• LogD (pH = 7.4): 3.222635
• Log P: 3.222635
• Molar Refractivity: 87.1927 cm^3
• Polarizability: 35.133 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%