2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

C23H27N3O4S — CID 88975347

IUPAC2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Cc3cn(CC=O)c4ncccc34)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-9-18(15-26)14-19-16-25(12-13-27)23-22(19)4-3-10-24-23/h3-8,10,13,16-18H,9,11-12,14-15H2,1-2H3
InChIKeyOESFGOBHMOJOIY-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.28
Rot. Bonds8

About 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (PubChem CID 88975347) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
PubChem CID88975347
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Cc3cn(CC=O)c4ncccc34)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-9-18(15-26)14-19-16-25(12-13-27)23-22(19)4-3-10-24-23/h3-8,10,13,16-18H,9,11-12,14-15H2,1-2H3
InChIKeyOESFGOBHMOJOIY-UHFFFAOYSA-N
XLogP3.28
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975363
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359
2-[6-methoxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975297
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933263
3-(2-methoxyethyl)-2-[[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 97429271
2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde
CID 88578525
2-[3-[1-(4-ethoxyphenyl)sulfonylpyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975365
formic acid;4-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 171678480

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (CID 88975347) is 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(Cc3cn(CC=O)c4ncccc34)C2)cc1.
What is the InChIKey of 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The InChIKey is OESFGOBHMOJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17(2)30-20-5-7-21(8-6-20)31(28,29)26-11-9-18(15-26)14-19-16-25(12-13-27)23-22(19)4-3-10-24-23/h3-8,10,13,16-18H,9,11-12,14-15H2,1-2H3.
What are the key properties of 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde has a molecular weight of 441.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 88975347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).