tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 58654
• Molecular Formular: C15H19FN2O2
• Molecular Mass: 278.3219632
• Monoisotopic Mass: 278.14305608
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C15H19FN2O2/c1-15(2,3)20-14(19)17-7-6-10-9-18-13-5-4-11(16)8-12(10)13/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)
• InChIKey: OFNSHTUMRBGNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
• Synonyms: tert-Butyl [2-(5-fluoro-1H-indol-3-yl)ethyl]-carbamate

Database IDs

• MDL Number: MFCD16618420
• PubChem SID: 162063417
• PubChem CID: 51342078

CALCULATED PROPERTIES

• Acid pKa: 14.874871
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1212368
• LogD (pH = 7.4): 3.1212368
• Log P: 3.1212368
• Molar Refractivity: 75.4623 cm^3
• Polarizability: 29.969536 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false