methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C24H21N3O5 — CID 56506931

IUPACmethyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)c1C(=O)OC
InChIInChI=1S/C24H21N3O5/c1-4-18-19(24(31)32-3)13(2)20(26-18)21(28)25-14-8-7-9-15(12-14)27-22(29)16-10-5-6-11-17(16)23(27)30/h5-12,26H,4H2,1-3H3,(H,25,28)
InChIKeyJTKWLOUZURABOZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.73
Rot. Bonds5

About methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 56506931) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID56506931
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namemethyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)c1C(=O)OC
InChIInChI=1S/C24H21N3O5/c1-4-18-19(24(31)32-3)13(2)20(26-18)21(28)25-14-8-7-9-15(12-14)27-22(29)16-10-5-6-11-17(16)23(27)30/h5-12,26H,4H2,1-3H3,(H,25,28)
InChIKeyJTKWLOUZURABOZ-UHFFFAOYSA-N
XLogP3.73
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 47793381
methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55767652
methyl 2-ethyl-4-methyl-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26958553
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(ethylsulfonylamino)benzamide
CID 56509709
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
methyl 2-ethyl-5-[[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31474833
methyl 2-ethyl-4-methyl-5-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 35029418
methyl 5-[(2-chloro-4-methylphenyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 30848189
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 56506931) is methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is JTKWLOUZURABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-4-18-19(24(31)32-3)13(2)20(26-18)21(28)25-14-8-7-9-15(12-14)27-22(29)16-10-5-6-11-17(16)23(27)30/h5-12,26H,4H2,1-3H3,(H,25,28).
What are the key properties of methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56506931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).