1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole

C22H24BrN — CID 46845542

IUPAC1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole
SMILESCCCCCc1c(-c2ccccc2)cc(C)n1-c1ccccc1Br
InChIInChI=1S/C22H24BrN/c1-3-4-6-14-21-19(18-11-7-5-8-12-18)16-17(2)24(21)22-15-10-9-13-20(22)23/h5,7-13,15-16H,3-4,6,14H2,1-2H3
InChIKeyPUOKREMAPYGIOF-UHFFFAOYSA-N
MW382.35 g/mol
LogP6.95
Rot. Bonds6

About 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole

1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole (PubChem CID 46845542) has the molecular formula C22H24BrN and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole
PubChem CID46845542
Molecular FormulaC22H24BrN
Molecular Weight382.35 g/mol
Exact Mass381.11
IUPAC Name1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole
SMILESCCCCCc1c(-c2ccccc2)cc(C)n1-c1ccccc1Br
InChIInChI=1S/C22H24BrN/c1-3-4-6-14-21-19(18-11-7-5-8-12-18)16-17(2)24(21)22-15-10-9-13-20(22)23/h5,7-13,15-16H,3-4,6,14H2,1-2H3
InChIKeyPUOKREMAPYGIOF-UHFFFAOYSA-N
XLogP6.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole?
The IUPAC name of 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole (CID 46845542) is 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole.
What is the SMILES notation for 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole?
The canonical SMILES for 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole is CCCCCc1c(-c2ccccc2)cc(C)n1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole?
The InChIKey is PUOKREMAPYGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN/c1-3-4-6-14-21-19(18-11-7-5-8-12-18)16-17(2)24(21)22-15-10-9-13-20(22)23/h5,7-13,15-16H,3-4,6,14H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole?
1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole has a molecular weight of 382.35 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-methyl-2-pentyl-3-phenylpyrrole is sourced from PubChem (CID 46845542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).