tert-butyl N-[1-(benzenesulfonyl)-1H-indol-3-yl]carbamate

• ChemBase ID: 22392
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: n1(cc(c2ccccc12)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)20-16-13-21(17-12-8-7-11-15(16)17)26(23,24)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,20,22)
• InChIKey: DCKRGRKAIQVCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(benzenesulfonyl)-1H-indol-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]carbamate
• Synonyms: 3-(tert-Butoxycarbonylamino)-1-(phenylsulfonyl) indole

Database IDs

• MDL Number: MFCD09835513
• PubChem SID: 160985699
• PubChem CID: 28306213

CALCULATED PROPERTIES

• Acid pKa: 12.172721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9123428
• LogD (pH = 7.4): 3.912336
• Log P: 3.912343
• Molar Refractivity: 100.457 cm^3
• Polarizability: 40.345135 Å^3
• Polar Surface Area: 77.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%