ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride

C13H15ClN2O2 — CID 3042140

IUPACethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c[nH]c(-c2ccccc2)c1N.Cl
InChIInChI=1S/C13H14N2O2.ClH/c1-2-17-13(16)10-8-15-12(11(10)14)9-6-4-3-5-7-9;/h3-8,15H,2,14H2,1H3;1H
InChIKeyWDSVUWUXYSUOEX-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.86
Rot. Bonds3

About ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride

ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride (PubChem CID 3042140) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride
PubChem CID3042140
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nameethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c[nH]c(-c2ccccc2)c1N.Cl
InChIInChI=1S/C13H14N2O2.ClH/c1-2-17-13(16)10-8-15-12(11(10)14)9-6-4-3-5-7-9;/h3-8,15H,2,14H2,1H3;1H
InChIKeyWDSVUWUXYSUOEX-UHFFFAOYSA-N
XLogP2.86
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl indole-3-carboxylate
CID 589098
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
CID 910657
Ethyl Indole-3-carboxylate
CID 247965
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 14962120
methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 14962123
Ethyl 4-phenyl-1H-pyrrole-3-carboxylate
CID 4154165
methyl 3-[(diethylamino)methyl]-1H-indole-7-carboxylate
CID 818345
ethyl 4-(4-chlorobenzyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 2145753
ethyl 4-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 2145755
ethyl 3-morpholin-4-yl-4-phenyl-1H-pyrrole-2-carboxylate
CID 3239963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride (CID 3042140) is ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride is CCOC(=O)c1c[nH]c(-c2ccccc2)c1N.Cl.
What is the InChIKey of ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride?
The InChIKey is WDSVUWUXYSUOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c1-2-17-13(16)10-8-15-12(11(10)14)9-6-4-3-5-7-9;/h3-8,15H,2,14H2,1H3;1H.
What are the key properties of ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride?
ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-phenyl-1H-pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 3042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).