tert-butyl N-[(2-methyl-1H-indol-5-yl)methyl]carbamate

• ChemBase ID: 115697
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: [nH]1c(cc2c1ccc(c2)CNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C15H20N2O2/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3,(H,16,18)
• InChIKey: DYSYDEWASOKWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-methyl-1H-indol-5-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-methyl-1H-indol-5-yl)methyl]carbamate
• Synonyms: tert-Butyl (2-methyl-1H-indol-5-yl)methylcarbamate

Database IDs

• MDL Number: MFCD16652916
• PubChem SID: 162100844
• PubChem CID: 33678165

CALCULATED PROPERTIES

• Acid pKa: 14.905029
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.889435
• LogD (pH = 7.4): 2.889435
• Log P: 2.889435
• Molar Refractivity: 75.6406 cm^3
• Polarizability: 30.248434 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.529

Product Information

• Purity: 95+%