ethyl 3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoate

• ChemBase ID: 177893
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1ccc2c(c1)/C(=C/c1c(c(c[nH]1)C)CCC(=O)OCC)/C(=O)N2
• Canonical SMILES: CCOC(=O)CCc1c([nH]cc1C)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-3-24-18(22)9-8-13-12(2)11-20-17(13)10-15-14-6-4-5-7-16(14)21-19(15)23/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,21,23)/b15-10-
• InChIKey: MZJWAAUWSPTDQB-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-methyl-2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoate
• Synonyms: 2-(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl-4-methyl-1H-pyrrole-3-propanoic Acid Ethyl Ester; SU-5402 Ethyl Ester

Database IDs

• PubChem SID: 164233803
• PubChem CID: 71752250

CALCULATED PROPERTIES

• Acid pKa: 11.290337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.363555
• LogD (pH = 7.4): 3.3635025
• Log P: 3.3635557
• Molar Refractivity: 94.8351 cm^3
• Polarizability: 35.251423 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - S688015

Byproduct formed during the synthesis of SU 5402