ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate

C27H24Br2N2O2 — CID 127242501

IUPACethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(Br)cc2)c1CNc1ccc(Br)cc1
InChIInChI=1S/C27H24Br2N2O2/c1-3-33-27(32)24-16-25(19-6-4-18(2)5-7-19)31(23-14-10-21(29)11-15-23)26(24)17-30-22-12-8-20(28)9-13-22/h4-16,30H,3,17H2,1-2H3
InChIKeyXWOXAKSPOVLREF-UHFFFAOYSA-N
MW568.31 g/mol
LogP7.77
Rot. Bonds7

About ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate

ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 127242501) has the molecular formula C27H24Br2N2O2 and a molecular weight of 568.31 g/mol. Its IUPAC name is ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID127242501
Molecular FormulaC27H24Br2N2O2
Molecular Weight568.31 g/mol
Exact Mass566.02
IUPAC Nameethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(Br)cc2)c1CNc1ccc(Br)cc1
InChIInChI=1S/C27H24Br2N2O2/c1-3-33-27(32)24-16-25(19-6-4-18(2)5-7-19)31(23-14-10-21(29)11-15-23)26(24)17-30-22-12-8-20(28)9-13-22/h4-16,30H,3,17H2,1-2H3
InChIKeyXWOXAKSPOVLREF-UHFFFAOYSA-N
XLogP7.77
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.31
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 127242501) is ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(Br)cc2)c1CNc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is XWOXAKSPOVLREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N2O2/c1-3-33-27(32)24-16-25(19-6-4-18(2)5-7-19)31(23-14-10-21(29)11-15-23)26(24)17-30-22-12-8-20(28)9-13-22/h4-16,30H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 568.31 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromoanilino)methyl]-1-(4-bromophenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 127242501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).