methyl 6-{[(tert-butoxy)carbonyl]amino}-1H-indole-4-carboxylate

• ChemBase ID: 287338
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: O=C(c1cc(NC(=O)OC(C)(C)C)cc2c1cc[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(NC(=O)OC(C)(C)C)cc2c1cc[nH]2
• InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(19)17-9-7-11(13(18)20-4)10-5-6-16-12(10)8-9/h5-8,16H,1-4H3,(H,17,19)
• InChIKey: RBLKRQUREUXQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[(tert-butoxy)carbonyl]amino}-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 6-[(tert-butoxycarbonyl)amino]-1H-indole-4-carboxylate
• Synonyms: Methyl 6-((tert-butoxycarbonyl)amino)-1H-indole-4-carboxylate

Database IDs

• CAS Number: 731810-56-3
• PubChem SID: 180672869
• PubChem CID: 27282351

CALCULATED PROPERTIES

• Acid pKa: 12.704213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.986446
• LogD (pH = 7.4): 2.9864438
• Log P: 2.986446
• Molar Refractivity: 79.462 cm^3
• Polarizability: 31.054716 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%