ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate

C19H23BrN2O3 — CID 66572414

IUPACethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-2-25-19(24)16-12-22(15-10-8-13(20)9-11-15)18(23)17(16)21-14-6-4-3-5-7-14/h8-11,14,21H,2-7,12H2,1H3
InChIKeyFCMKNPBNUXNASB-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.54
Rot. Bonds5

About ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 66572414) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID66572414
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Nameethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H23BrN2O3/c1-2-25-19(24)16-12-22(15-10-8-13(20)9-11-15)18(23)17(16)21-14-6-4-3-5-7-14/h8-11,14,21H,2-7,12H2,1H3
InChIKeyFCMKNPBNUXNASB-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate (CID 66572414) is ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is FCMKNPBNUXNASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-2-25-19(24)16-12-22(15-10-8-13(20)9-11-15)18(23)17(16)21-14-6-4-3-5-7-14/h8-11,14,21H,2-7,12H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-4-(cyclohexylamino)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 66572414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).