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

• ChemBase ID: 167326
• Molecular Formular: C18H21ClN2O5
• Molecular Mass: 380.82274
• Monoisotopic Mass: 380.11389946
• SMILES: c1c(cc2c(c1)c(c[nH]2)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1c[nH]c2c1ccc(c2)Cl)NC(=O)C
• InChI: InChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-8-13(19)6-7-14(12)15/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22)
• InChIKey: VQQVCBKVPRYUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50517-09-4
• PubChem SID: 162261459
• PubChem CID: 29978372

CALCULATED PROPERTIES

• Acid pKa: 10.943223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4629905
• LogD (pH = 7.4): 2.4628818
• Log P: 2.462992
• Molar Refractivity: 95.6863 cm^3
• Polarizability: 38.591846 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