ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate

C17H20N2O4 — CID 3631012

IUPACethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(20)11-16(18-12(2)5-6-13(18)3)14-7-9-15(10-8-14)19(21)22/h5-10,16H,4,11H2,1-3H3
InChIKeyMXMHMHHOPWTZIG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate

ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate (PubChem CID 3631012) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate
PubChem CID3631012
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C
InChIInChI=1S/C17H20N2O4/c1-4-23-17(20)11-16(18-12(2)5-6-13(18)3)14-7-9-15(10-8-14)19(21)22/h5-10,16H,4,11H2,1-3H3
InChIKeyMXMHMHHOPWTZIG-UHFFFAOYSA-N
XLogP3.56
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate 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

ethyl 3-(4-aminophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3822568
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
Ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030294
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425
methyl 3-(4-cyanophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3524598
methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(4-fluorophenyl)propanoate
CID 3842006
Acetic acid, (p-(2,5-dimethyl-1-pyrrolyl)phenyl)-, ethyl ester
CID 923127
Methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
CID 4675768
Ethyl 3-(1-methyl-1h-pyrrol-2-yl)-2-nitro-3-phenylpropanoate
CID 129739264
ethyl (4R)-4-(1-methyl-4,7-dihydroindol-2-yl)-4-(3-nitrophenyl)-2-oxobutanoate
CID 135000918
Ethyl 3-[1-methyl-4-(4-nitrophenyl)pyrrol-2-yl]propanoate
CID 135058989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate (CID 3631012) is ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate is CCOC(=O)CC(c1ccc([N+](=O)[O-])cc1)n1c(C)ccc1C.
What is the InChIKey of ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate?
The InChIKey is MXMHMHHOPWTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-23-17(20)11-16(18-12(2)5-6-13(18)3)14-7-9-15(10-8-14)19(21)22/h5-10,16H,4,11H2,1-3H3.
What are the key properties of ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate?
ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 3631012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).