1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine

C29H28Cl3N3 — CID 3011389

IUPAC1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C29H28Cl3N3/c1-20-3-6-26(32)18-28(20)34-15-13-33(14-16-34)19-23-17-29(22-4-7-24(30)8-5-22)35(21(23)2)27-11-9-25(31)10-12-27/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyAVOSJTIJOJXQJS-UHFFFAOYSA-N
MW524.92 g/mol
LogP8.04
Rot. Bonds5

About 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine

1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine (PubChem CID 3011389) has the molecular formula C29H28Cl3N3 and a molecular weight of 524.92 g/mol. Its IUPAC name is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine
PubChem CID3011389
Molecular FormulaC29H28Cl3N3
Molecular Weight524.92 g/mol
Exact Mass523.13
IUPAC Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C29H28Cl3N3/c1-20-3-6-26(32)18-28(20)34-15-13-33(14-16-34)19-23-17-29(22-4-7-24(30)8-5-22)35(21(23)2)27-11-9-25(31)10-12-27/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyAVOSJTIJOJXQJS-UHFFFAOYSA-N
XLogP8.04
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine?
The IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine (CID 3011389) is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine.
What is the SMILES notation for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine?
The canonical SMILES for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine is Cc1ccc(Cl)cc1N1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine?
The InChIKey is AVOSJTIJOJXQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl3N3/c1-20-3-6-26(32)18-28(20)34-15-13-33(14-16-34)19-23-17-29(22-4-7-24(30)8-5-22)35(21(23)2)27-11-9-25(31)10-12-27/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine?
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine has a molecular weight of 524.92 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(5-chloro-2-methylphenyl)piperazine is sourced from PubChem (CID 3011389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).