ethyl [(1H-indol-4-yl)carbamoyl]formate

• ChemBase ID: 123573
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)11(15)14-10-5-3-4-9-8(10)6-7-13-9/h3-7,13H,2H2,1H3,(H,14,15)
• InChIKey: UBYAXLFSJBOBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(1H-indol-4-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(1H-indol-4-yl)carbamoyl]formate
• Synonyms: ethyl 2-((1H-indol-4-yl)amino)-2-oxoacetate

Database IDs

• PubChem SID: 162217926
• PubChem CID: 45495436

CALCULATED PROPERTIES

• Acid pKa: 10.315883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0053413
• LogD (pH = 7.4): 2.004847
• Log P: 2.0053477
• Molar Refractivity: 63.3201 cm^3
• Polarizability: 24.856249 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true