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

• ChemBase ID: 71174
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C(=O)(NCc1c[nH]c2c1cc(cc2)Cl)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C14H17ClN2O2/c1-14(2,3)19-13(18)17-8-9-7-16-12-5-4-10(15)6-11(9)12/h4-7,16H,8H2,1-3H3,(H,17,18)
• InChIKey: DBPLAYJMAOZAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
• Synonyms: (5-Chloro-1H-indol-3-ylmethyl)-carbamic acid tert-butyl ester

Database IDs

• PubChem SID: 162103604
• PubChem CID: 71299888

CALCULATED PROPERTIES

• Acid pKa: 13.877475
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.2939184
• LogD (pH = 7.4): 3.2939181
• Log P: 3.2939184
• Molar Refractivity: 75.2957 cm^3
• Polarizability: 30.33726 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false