2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde

C17H21NO4 — CID 10851959

IUPAC2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1cc(Cn2c(C)cc(C=O)c2C)cc(OC)c1OC
InChIInChI=1S/C17H21NO4/c1-11-6-14(10-19)12(2)18(11)9-13-7-15(20-3)17(22-5)16(8-13)21-4/h6-8,10H,9H2,1-5H3
InChIKeyPCKBXIVBYLUICK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.99
Rot. Bonds6

About 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 10851959) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
PubChem CID10851959
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1cc(Cn2c(C)cc(C=O)c2C)cc(OC)c1OC
InChIInChI=1S/C17H21NO4/c1-11-6-14(10-19)12(2)18(11)9-13-7-15(20-3)17(22-5)16(8-13)21-4/h6-8,10H,9H2,1-5H3
InChIKeyPCKBXIVBYLUICK-UHFFFAOYSA-N
XLogP2.99
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 23008567
2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
CID 106418161
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
CID 23008585
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 64693629
5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde
CID 117342405
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
CID 106402123
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266
3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
2,5-dimethyl-1-(1,3-thiazol-4-ylmethyl)pyrrole-3-carbaldehyde
CID 63830805
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 104761901

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde (CID 10851959) is 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde is COc1cc(Cn2c(C)cc(C=O)c2C)cc(OC)c1OC.
What is the InChIKey of 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is PCKBXIVBYLUICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-6-14(10-19)12(2)18(11)9-13-7-15(20-3)17(22-5)16(8-13)21-4/h6-8,10H,9H2,1-5H3.
What are the key properties of 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 303.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 10851959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).