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

• ChemBase ID: 58649
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C15H19ClN2O2/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: ZVGMIZAWOKOIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618416
• PubChem SID: 162063412
• PubChem CID: 51342074

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5825796
• Log P: 3.5825796
• Molar Refractivity: 80.0507 cm^3
• Polarizability: 32.17986 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.847303
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.5825796

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false