methyl 4-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 222215
• Molecular Formular: C19H15BrN2O4
• Molecular Mass: 415.2374
• Monoisotopic Mass: 414.02151897
• SMILES: c1(c([nH]c(c1C(=O)OC)C)c1occc1)C1C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C1C(=O)Nc2c1cc(Br)cc2)c1ccco1
• InChI: InChI=1S/C19H15BrN2O4/c1-9-14(19(24)25-2)16(17(21-9)13-4-3-7-26-13)15-11-8-10(20)5-6-12(11)22-18(15)23/h3-8,15,21H,1-2H3,(H,22,23)
• InChIKey: ZNNVKKPGGBQDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164278125
• PubChem CID: 42648977

CALCULATED PROPERTIES

• Acid pKa: 9.690129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.427964
• LogD (pH = 7.4): 3.4260402
• Log P: 3.4279885
• Molar Refractivity: 101.2156 cm^3
• Polarizability: 38.561676 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol Tautomers (9:1)
• Classification: Derivatives & analogs of Natural Compounds