ethyl 2-{[(tert-butoxy)carbonyl]amino}-1H-indole-3-carboxylate

• ChemBase ID: 64905
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1ccc2[nH]c(c(c2c1)C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)OC(C)(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H20N2O4/c1-5-21-14(19)12-10-8-6-7-9-11(10)17-13(12)18-15(20)22-16(2,3)4/h6-9,17H,5H2,1-4H3,(H,18,20)
• InChIKey: UQCCBKFSBGPNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-1H-indole-3-carboxylate
• Synonyms: tert-Butyl 3-(ethoxycarbonyl)-1H-indol-2-ylcarbamate; Ethyl 2-((tert-butoxycarbonyl)amino)-1H-indole-3-carboxylate

Database IDs

• CAS Number: 1160995-04-9
• MDL Number: MFCD11973830
• PubChem SID: 162030644
• PubChem CID: 52911129

CALCULATED PROPERTIES

• Acid pKa: 9.935195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4325309
• LogD (pH = 7.4): 3.4314353
• Log P: 3.432545
• Molar Refractivity: 83.4639 cm^3
• Polarizability: 32.901665 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%