tert-butyl 3-{[(tert-butoxy)carbonyl]amino}-1H-indole-1-carboxylate

• ChemBase ID: 22393
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1(cc(c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-17(2,3)23-15(21)19-13-11-20(16(22)24-18(4,5)6)14-10-8-7-9-12(13)14/h7-11H,1-6H3,(H,19,21)
• InChIKey: YYBMWALZCQDBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(tert-butoxy)carbonyl]amino}-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(tert-butoxycarbonyl)amino]indole-1-carboxylate
• Synonyms: 3-(tert-Butoxycarbonylamino)-1-(tert-butoxycarbonyl)indole

Database IDs

• MDL Number: MFCD09835514
• PubChem SID: 160985700
• PubChem CID: 28306214

CALCULATED PROPERTIES

• Acid pKa: 12.149465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9760287
• LogD (pH = 7.4): 3.9760215
• Log P: 3.976029
• Molar Refractivity: 92.1362 cm^3
• Polarizability: 36.58099 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%