ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H21N3O6 — CID 41378713

IUPACethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIInChI=1S/C21H21N3O6/c1-4-29-21(28)19-12(2)18(13(3)23-19)16(25)11-30-20(27)14-5-7-15(8-6-14)24-17(26)9-10-22/h5-8,23H,4,9,11H2,1-3H3,(H,24,26)
InChIKeyRMKBTMBUSABAQR-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.70
Rot. Bonds8

About ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41378713) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID41378713
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C
InChIInChI=1S/C21H21N3O6/c1-4-29-21(28)19-12(2)18(13(3)23-19)16(25)11-30-20(27)14-5-7-15(8-6-14)24-17(26)9-10-22/h5-8,23H,4,9,11H2,1-3H3,(H,24,26)
InChIKeyRMKBTMBUSABAQR-UHFFFAOYSA-N
XLogP2.70
TPSA138.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662949
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
ethyl 4-[2-[4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41470468
4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3355222
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41378713) is ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C.
What is the InChIKey of ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RMKBTMBUSABAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-29-21(28)19-12(2)18(13(3)23-19)16(25)11-30-20(27)14-5-7-15(8-6-14)24-17(26)9-10-22/h5-8,23H,4,9,11H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41378713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).