4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde

C15H15NO2 — CID 154688957

IUPAC4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-10-15(11(2)18)13(14(9-17)16-10)8-12-6-4-3-5-7-12/h3-7,9,16H,8H2,1-2H3
InChIKeyFWOOZKSRZGAYMB-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.93
Rot. Bonds4

About 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde

4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 154688957) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID154688957
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)c1c(C)[nH]c(C=O)c1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-10-15(11(2)18)13(14(9-17)16-10)8-12-6-4-3-5-7-12/h3-7,9,16H,8H2,1-2H3
InChIKeyFWOOZKSRZGAYMB-UHFFFAOYSA-N
XLogP2.93
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
4-acetyl-5-methyl-3-[4-(methylamino)phenyl]-1H-pyrrole-2-carbaldehyde
CID 154688868
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
1-(5-benzyl-1H-pyrrol-2-yl)ethanone
CID 156581411
3-acetyl-4-benzylchromen-2-one
CID 100994271
CID 154689071
CID 154689071
1-[4-(3-benzyl-1H-indol-2-yl)phenyl]ethanone
CID 101026071
4-acetyl-5-methyl-3-pyridin-4-yl-1H-pyrrole-2-carbaldehyde;methane
CID 154689009
1-(2-methyl-1H-benzo[g]indol-3-yl)ethanone
CID 105480486
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254874
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
1-(5-benzyl-2-hydroxy-1H-pyrrol-3-yl)ethanone
CID 11264383

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde (CID 154688957) is 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde is CC(=O)c1c(C)[nH]c(C=O)c1Cc1ccccc1.
What is the InChIKey of 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is FWOOZKSRZGAYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-10-15(11(2)18)13(14(9-17)16-10)8-12-6-4-3-5-7-12/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde?
4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 241.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 154688957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).