1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate

• ChemBase ID: 161725
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: c1cc(c2c(c1)c(c[nH]2)CC(C(=O)OCC)(C(=O)OCC)NC=O)OCc1ccccc1
• Canonical SMILES: O=CNC(C(=O)OCC)(C(=O)OCC)Cc1c[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C24H26N2O6/c1-3-30-22(28)24(26-16-27,23(29)31-4-2)13-18-14-25-21-19(18)11-8-12-20(21)32-15-17-9-6-5-7-10-17/h5-12,14,16,25H,3-4,13,15H2,1-2H3,(H,26,27)
• InChIKey: ABDOJCPPJSPZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[7-(benzyloxy)-1H-indol-3-yl]methyl}-2-formamidopropanedioate
• Synonyms: 2-(Formylamino)-2-[[7-(phenylmethoxy)-1H-indol-3-yl]methyl]propanedioic Acid 1,3-Diethyl Ester; (7'-Benzyloxy-indolymethyl)formamido-malonic Diethyl Ester

Database IDs

• CAS Number: 1076198-99-6
• PubChem SID: 162255860
• PubChem CID: 29973588

CALCULATED PROPERTIES

• Acid pKa: 11.435204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.37705
• LogD (pH = 7.4): 3.377015
• Log P: 3.3770504
• Molar Refractivity: 117.4668 cm^3
• Polarizability: 46.956177 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Foam