methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H20ClN3O5 — CID 168561040

IUPACmethyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCNC(=O)c1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl
InChIInChI=1S/C17H20ClN3O5/c1-3-19-15(23)11-5-4-10(8-13(11)18)20-14-12(17(25)26-2)9-21(6-7-22)16(14)24/h4-5,8,20,22H,3,6-7,9H2,1-2H3,(H,19,23)
InChIKeyJWPHMGJBLPXHHL-UHFFFAOYSA-N
MW381.82 g/mol
LogP0.76
Rot. Bonds7

About methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561040) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561040
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Namemethyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCNC(=O)c1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl
InChIInChI=1S/C17H20ClN3O5/c1-3-19-15(23)11-5-4-10(8-13(11)18)20-14-12(17(25)26-2)9-21(6-7-22)16(14)24/h4-5,8,20,22H,3,6-7,9H2,1-2H3,(H,19,23)
InChIKeyJWPHMGJBLPXHHL-UHFFFAOYSA-N
XLogP0.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561040) is methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCNC(=O)c1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1Cl.
What is the InChIKey of methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JWPHMGJBLPXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c1-3-19-15(23)11-5-4-10(8-13(11)18)20-14-12(17(25)26-2)9-21(6-7-22)16(14)24/h4-5,8,20,22H,3,6-7,9H2,1-2H3,(H,19,23).
What are the key properties of methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).