1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone

C16H19NO — CID 114334265

IUPAC1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCCCc1ccccc1
InChIInChI=1S/C16H19NO/c1-14(18)16-11-7-13-17(16)12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3
InChIKeyGBCALSQTCDWXLM-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.71
Rot. Bonds6

About 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone

1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone (PubChem CID 114334265) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
PubChem CID114334265
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1CCCCc1ccccc1
InChIInChI=1S/C16H19NO/c1-14(18)16-11-7-13-17(16)12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3
InChIKeyGBCALSQTCDWXLM-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(4-methylpentyl)pyrrol-2-yl]ethanone
CID 83157804
1-[1-(2-phenoxyethyl)pyrrol-2-yl]ethanone
CID 79107007
methyl 4-(2-acetylpyrrol-1-yl)butanoate
CID 79106595
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 114333958
N-(2-acetamidoethyl)-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 51104098
1-[1-(3-hydroxy-3-methylbutyl)pyrrol-2-yl]ethanone
CID 79355820
1-[1-(2-thiophen-2-ylethyl)pyrrol-2-yl]ethanone
CID 79106807
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
2-methyl-N-[[1-(4-phenylbutyl)pyrrol-2-yl]methyl]propan-2-amine
CID 114334303
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-[1-(3-phenylprop-2-enyl)pyrrol-2-yl]ethanone
CID 79107239

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone (CID 114334265) is 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone is CC(=O)c1cccn1CCCCc1ccccc1.
What is the InChIKey of 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone?
The InChIKey is GBCALSQTCDWXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-14(18)16-11-7-13-17(16)12-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11,13H,5-6,10,12H2,1H3.
What are the key properties of 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone?
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 114334265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).