ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate

C16H17FN2O3 — CID 86637682

IUPACethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CCN)[nH]c(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3/c1-2-22-16(21)15-12(7-8-18)19-13(9-20)14(15)10-3-5-11(17)6-4-10/h3-6,9,19H,2,7-8,18H2,1H3
InChIKeyKGSLNOADXSGADQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate

ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate (PubChem CID 86637682) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate
PubChem CID86637682
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CCN)[nH]c(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3/c1-2-22-16(21)15-12(7-8-18)19-13(9-20)14(15)10-3-5-11(17)6-4-10/h3-6,9,19H,2,7-8,18H2,1H3
InChIKeyKGSLNOADXSGADQ-UHFFFAOYSA-N
XLogP2.31
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate (CID 86637682) is ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(CCN)[nH]c(C=O)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate?
The InChIKey is KGSLNOADXSGADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-2-22-16(21)15-12(7-8-18)19-13(9-20)14(15)10-3-5-11(17)6-4-10/h3-6,9,19H,2,7-8,18H2,1H3.
What are the key properties of ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate?
ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethyl)-4-(4-fluorophenyl)-5-formyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86637682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).