2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

C21H19N3O4S — CID 88975365

IUPAC2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCCOc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ncccc34)c2)cc1
InChIInChI=1S/C21H19N3O4S/c1-2-28-17-5-7-18(8-6-17)29(26,27)24-11-9-16(14-24)20-15-23(12-13-25)21-19(20)4-3-10-22-21/h3-11,13-15H,2,12H2,1H3
InChIKeyGCRGRGYZVUMJDK-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (PubChem CID 88975365) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
PubChem CID88975365
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCCOc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ncccc34)c2)cc1
InChIInChI=1S/C21H19N3O4S/c1-2-28-17-5-7-18(8-6-17)29(26,27)24-11-9-16(14-24)20-15-23(12-13-25)21-19(20)4-3-10-22-21/h3-11,13-15H,2,12H2,1H3
InChIKeyGCRGRGYZVUMJDK-UHFFFAOYSA-N
XLogP3.34
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde 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

2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975347
2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde
CID 88933296
2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 58130146
1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrazol-3-amine
CID 972343
1-(benzenesulfonyl)-2-(4-ethoxyphenyl)imidazole
CID 110537183
1-(benzenesulfonyl)-3-(5-chloro-2-methylphenyl)pyrrole;ethyl formate
CID 174753505
3-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 20955853
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928
2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975363
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
2-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 90558894
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (CID 88975365) is 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is CCOc1ccc(S(=O)(=O)n2ccc(-c3cn(CC=O)c4ncccc34)c2)cc1.
What is the InChIKey of 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The InChIKey is GCRGRGYZVUMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-28-17-5-7-18(8-6-17)29(26,27)24-11-9-16(14-24)20-15-23(12-13-25)21-19(20)4-3-10-22-21/h3-11,13-15H,2,12H2,1H3.
What are the key properties of 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde has a molecular weight of 409.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 88975365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).