methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate

C23H21N3O6 — CID 168563282

About methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563282) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168563282
• Molecular Formula: C23H21N3O6
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.14
• IUPAC Name: methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2cccc3c2C(=O)N(c2ccccc2C)C3=O)C(=O)N(CCO)C1
• InChI: InChI=1S/C23H21N3O6/c1-13-6-3-4-9-17(13)26-20(28)14-7-5-8-16(18(14)21(26)29)24-19-15(23(31)32-2)12-25(10-11-27)22(19)30/h3-9,24,27H,10-12H2,1-2H3
• InChIKey: KAQJZGXZKHNFQB-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168563282) is methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc3c2C(=O)N(c2ccccc2C)C3=O)C(=O)N(CCO)C1.

What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is KAQJZGXZKHNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-13-6-3-4-9-17(13)26-20(28)14-7-5-8-16(18(14)21(26)29)24-19-15(23(31)32-2)12-25(10-11-27)22(19)30/h3-9,24,27H,10-12H2,1-2H3.

What are the key properties of methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?

methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).