tert-butyl 4-chloro-3-(2-hydroxyethyl)-1H-indole-1-carboxylate

• ChemBase ID: 82946
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: n1(c2cccc(c2c(c1)CCO)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: OCCc1cn(c2c1c(Cl)ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-9-10(7-8-18)13-11(16)5-4-6-12(13)17/h4-6,9,18H,7-8H2,1-3H3
• InChIKey: WOQKARMSWGGZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-chloro-3-(2-hydroxyethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-chloro-3-(2-hydroxyethyl)indole-1-carboxylate
• Synonyms: 2-(4-Chloro-1H-indol-3-yl)ethanol, N-BOC protected

Database IDs

• MDL Number: MFCD08275162
• PubChem SID: 162070065
• PubChem CID: 24728898

CALCULATED PROPERTIES

• Acid pKa: 15.74658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1904237
• LogD (pH = 7.4): 3.1904237
• Log P: 3.1904237
• Molar Refractivity: 78.2197 cm^3
• Polarizability: 31.583305 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true