4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione

C21H17N3O5 — CID 168558302

IUPAC4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
SMILESCc1ccccc1N1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O
InChIInChI=1S/C21H17N3O5/c1-12-5-2-3-8-16(12)24-19(27)13-6-4-7-14(18(13)21(24)29)22-15-11-17(26)23(9-10-25)20(15)28/h2-8,11,22,25H,9-10H2,1H3
InChIKeyCGUUUUSCAFCYLF-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.45
Rot. Bonds5

About 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione (PubChem CID 168558302) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
PubChem CID168558302
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
SMILESCc1ccccc1N1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O
InChIInChI=1S/C21H17N3O5/c1-12-5-2-3-8-16(12)24-19(27)13-6-4-7-14(18(13)21(24)29)22-15-11-17(26)23(9-10-25)20(15)28/h2-8,11,22,25H,9-10H2,1H3
InChIKeyCGUUUUSCAFCYLF-UHFFFAOYSA-N
XLogP1.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
methyl 1-(2-hydroxyethyl)-4-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563282
N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]formamide
CID 168652528
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
CID 168522994
1-(2-hydroxyethyl)-3-[(9-oxo-5-phenyl-10H-acridin-4-yl)amino]pyrrole-2,5-dione
CID 168556936
1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
CID 168556340
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione (CID 168558302) is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione is Cc1ccccc1N1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione?
The InChIKey is CGUUUUSCAFCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-12-5-2-3-8-16(12)24-19(27)13-6-4-7-14(18(13)21(24)29)22-15-11-17(26)23(9-10-25)20(15)28/h2-8,11,22,25H,9-10H2,1H3.
What are the key properties of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione?
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione has a molecular weight of 391.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168558302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).