2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde

C23H27N3O3S2 — CID 89008322

IUPAC2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4cnccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17(2)30-19-3-5-20(6-4-19)31(28,29)26-11-8-18(9-12-26)22-16-25(13-14-27)23-15-24-10-7-21(22)23/h3-7,10,14-18H,8-9,11-13H2,1-2H3
InChIKeyCOJPGGIYKAJELC-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.30
Rot. Bonds7

About 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde

2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde (PubChem CID 89008322) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde
PubChem CID89008322
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde
SMILESCC(C)Sc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4cnccc34)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-17(2)30-19-3-5-20(6-4-19)31(28,29)26-11-8-18(9-12-26)22-16-25(13-14-27)23-15-24-10-7-21(22)23/h3-7,10,14-18H,8-9,11-13H2,1-2H3
InChIKeyCOJPGGIYKAJELC-UHFFFAOYSA-N
XLogP4.30
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.30
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

1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine
CID 70828941
2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559550
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetaldehyde
CID 88933195
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559330
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[6-(furan-3-ylmethoxy)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933263
2-[5-iodo-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrol-3-yl]indol-1-yl]acetaldehyde
CID 88933296
2-[3-[1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975363
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-methylindole
CID 113087249

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde (CID 89008322) is 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde is CC(C)Sc1ccc(S(=O)(=O)N2CCC(c3cn(CC=O)c4cnccc34)CC2)cc1.
What is the InChIKey of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde?
The InChIKey is COJPGGIYKAJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-17(2)30-19-3-5-20(6-4-19)31(28,29)26-11-8-18(9-12-26)22-16-25(13-14-27)23-15-24-10-7-21(22)23/h3-7,10,14-18H,8-9,11-13H2,1-2H3.
What are the key properties of 2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde?
2-[3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde has a molecular weight of 457.62 g/mol, XLogP of 4.30, 7 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-ylsulfanylphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 89008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).