ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate

C21H22N2O2 — CID 170695559

IUPACethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)C)cc2)[nH]c1-c1ccccc1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)18-14-19(15-10-12-17(13-11-15)23(2)3)22-20(18)16-8-6-5-7-9-16/h5-14,22H,4H2,1-3H3
InChIKeyGSNSYMXPSYMLBV-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.59
Rot. Bonds5

About ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 170695559) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID170695559
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)C)cc2)[nH]c1-c1ccccc1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)18-14-19(15-10-12-17(13-11-15)23(2)3)22-20(18)16-8-6-5-7-9-16/h5-14,22H,4H2,1-3H3
InChIKeyGSNSYMXPSYMLBV-UHFFFAOYSA-N
XLogP4.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 102235864
ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 170695588
ethyl 3-(2,5-diphenyl-1H-pyrrol-3-yl)propanoate
CID 169229845
ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate (CID 170695559) is ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N(C)C)cc2)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is GSNSYMXPSYMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-25-21(24)18-14-19(15-10-12-17(13-11-15)23(2)3)22-20(18)16-8-6-5-7-9-16/h5-14,22H,4H2,1-3H3.
What are the key properties of ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170695559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).