tert-butyl N-[2-(1H-indol-1-yl)ethyl]carbamate

• ChemBase ID: 115668
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(ccc2c1cccc2)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)16-9-11-17-10-8-12-6-4-5-7-13(12)17/h4-8,10H,9,11H2,1-3H3,(H,16,18)
• InChIKey: LOKCUGLMNQWDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1H-indol-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(indol-1-yl)ethyl]carbamate
• Synonyms: tert-Butyl 2-(1H-indol-1-yl)ethylcarbamate

Database IDs

• MDL Number: MFCD16652902
• PubChem SID: 162101355
• PubChem CID: 33678061

CALCULATED PROPERTIES

• Acid pKa: 15.281499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9907975
• LogD (pH = 7.4): 2.9907975
• Log P: 2.9907975
• Molar Refractivity: 74.864 cm^3
• Polarizability: 30.333338 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.414

Product Information

• Purity: 95+%