1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-formamidopropanedioate

• ChemBase ID: 167327
• Molecular Formular: C17H19ClN2O5
• Molecular Mass: 366.79616
• Monoisotopic Mass: 366.0982494
• SMILES: c1c(cc2c(c1)c(c[nH]2)CC(NC=O)(C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: O=CNC(C(=O)OCC)(C(=O)OCC)Cc1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN2O5/c1-3-24-15(22)17(20-10-21,16(23)25-4-2)8-11-9-19-14-7-12(18)5-6-13(11)14/h5-7,9-10,19H,3-4,8H2,1-2H3,(H,20,21)
• InChIKey: KGQWIQFSZAFPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-formamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-formamidopropanedioate
• Synonyms: 2-[(6-Chloro-1H-indol-3-yl)methyl]-2-(formylamino)propanedioic Acid 1,3-Diethyl Ester; Diethyl (6-Chloro-2-indolylmethyl)formamido-malonate

Database IDs

• CAS Number: 1076199-98-8
• PubChem SID: 162261460
• PubChem CID: 29978377

CALCULATED PROPERTIES

• Acid pKa: 10.92687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4142919
• LogD (pH = 7.4): 2.4141788
• Log P: 2.4142933
• Molar Refractivity: 91.1958 cm^3
• Polarizability: 36.758972 Å^3
• Polar Surface Area: 97.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid