5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde

C17H21NO — CID 100793501

IUPAC5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(Cc2ccc(C=O)n2CC(C)C)cc1
InChIInChI=1S/C17H21NO/c1-13(2)11-18-16(8-9-17(18)12-19)10-15-6-4-14(3)5-7-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHMUPUSQWJTVETI-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.86
Rot. Bonds5

About 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde

5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde (PubChem CID 100793501) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde
PubChem CID100793501
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(Cc2ccc(C=O)n2CC(C)C)cc1
InChIInChI=1S/C17H21NO/c1-13(2)11-18-16(8-9-17(18)12-19)10-15-6-4-14(3)5-7-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyHMUPUSQWJTVETI-UHFFFAOYSA-N
XLogP3.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde 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-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
1-ethyl-5-(3-methylbutyl)pyrrole-2-carbaldehyde
CID 100792884
5-[2-(4-methylphenyl)ethyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208736
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]-1-(4-methylphenyl)methanamine
CID 4792482
1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
4-(4-methylphenyl)butanal
CID 12719282
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
2,7-dimethyl-9-(2-methylpropyl)carbazole
CID 130182520
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde (CID 100793501) is 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde is Cc1ccc(Cc2ccc(C=O)n2CC(C)C)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
The InChIKey is HMUPUSQWJTVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-13(2)11-18-16(8-9-17(18)12-19)10-15-6-4-14(3)5-7-15/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde?
5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde has a molecular weight of 255.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 100793501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).