methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H15BrN2O6 — CID 168563280

IUPACmethyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)ccc3c2C(=O)OC3)C(=O)N(CCO)C1
InChIInChI=1S/C16H15BrN2O6/c1-24-15(22)9-6-19(4-5-20)14(21)12(9)18-13-10(17)3-2-8-7-25-16(23)11(8)13/h2-3,18,20H,4-7H2,1H3
InChIKeyBEUGYSXAZPIZOO-UHFFFAOYSA-N
MW411.21 g/mol
LogP0.79
Rot. Bonds5

About methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563280) has the molecular formula C16H15BrN2O6 and a molecular weight of 411.21 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563280
Molecular FormulaC16H15BrN2O6
Molecular Weight411.21 g/mol
Exact Mass410.01
IUPAC Namemethyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)ccc3c2C(=O)OC3)C(=O)N(CCO)C1
InChIInChI=1S/C16H15BrN2O6/c1-24-15(22)9-6-19(4-5-20)14(21)12(9)18-13-10(17)3-2-8-7-25-16(23)11(8)13/h2-3,18,20H,4-7H2,1H3
InChIKeyBEUGYSXAZPIZOO-UHFFFAOYSA-N
XLogP0.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563280) is methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Br)ccc3c2C(=O)OC3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BEUGYSXAZPIZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6/c1-24-15(22)9-6-19(4-5-20)14(21)12(9)18-13-10(17)3-2-8-7-25-16(23)11(8)13/h2-3,18,20H,4-7H2,1H3.
What are the key properties of methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 411.21 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).