1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde

C13H14BrNOS — CID 106033321

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CCc1ccc(Br)s1
InChIInChI=1S/C13H14BrNOS/c1-9-7-11(8-16)10(2)15(9)6-5-12-3-4-13(14)17-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeySKLFOMIFEXUMOA-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.98
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 106033321) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID106033321
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CCc1ccc(Br)s1
InChIInChI=1S/C13H14BrNOS/c1-9-7-11(8-16)10(2)15(9)6-5-12-3-4-13(14)17-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeySKLFOMIFEXUMOA-UHFFFAOYSA-N
XLogP3.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
CID 106039234
1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 106039237
1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 82289311
2-(5-bromothiophen-2-yl)-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106044016
3-(3-formyl-2,5-dimethylpyrrol-1-yl)propanamide
CID 43553582
1-[2-(1H-imidazol-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 57197239
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
2,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbaldehyde
CID 6493745
1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine
CID 106039338
1-[2-(5-bromothiophen-2-yl)ethyl]-2-(chloromethyl)-5-methylbenzimidazole
CID 106038014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 106033321) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1CCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is SKLFOMIFEXUMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-9-7-11(8-16)10(2)15(9)6-5-12-3-4-13(14)17-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 312.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 106033321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).