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

• ChemBase ID: 177894
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1ccc2c(c1)/C(=C/c1c(c(c[nH]1)C)CCC(=O)OCCO)/C(=O)N2
• Canonical SMILES: OCCOC(=O)CCc1c([nH]cc1C)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H20N2O4/c1-12-11-20-17(13(12)6-7-18(23)25-9-8-22)10-15-14-4-2-3-5-16(14)21-19(15)24/h2-5,10-11,20,22H,6-9H2,1H3,(H,21,24)/b15-10-
• InChIKey: NSFFLGUKJSGGAP-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoate
• IUPAC Traditional name: 2-hydroxyethyl 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 2-Hydroxyethyl Ester; SU-5402 2-Hydroxyethyl Ester

Database IDs

• CAS Number: 258831-78-6
• PubChem SID: 164233804
• PubChem CID: 69770705

CALCULATED PROPERTIES

• Acid pKa: 11.290269
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3166451
• LogD (pH = 7.4): 2.3165927
• Log P: 2.3166459
• Molar Refractivity: 96.3788 cm^3
• Polarizability: 35.882385 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - S688025

An intermediate in the production of SU 5402