2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde

C24H27FN2O4S — CID 88578513

IUPAC2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC=O)c4ccc(F)cc43)CC2)cc1
InChIInChI=1S/C24H27FN2O4S/c1-17(2)31-21-4-6-22(7-5-21)32(29,30)26-12-9-20(10-13-26)27-16-18(11-14-28)23-8-3-19(25)15-24(23)27/h3-8,14-17,20H,9-13H2,1-2H3
InChIKeyLVDRAPQYCOFKQZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.33
Rot. Bonds7

About 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde

2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde (PubChem CID 88578513) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
PubChem CID88578513
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC=O)c4ccc(F)cc43)CC2)cc1
InChIInChI=1S/C24H27FN2O4S/c1-17(2)31-21-4-6-22(7-5-21)32(29,30)26-12-9-20(10-13-26)27-16-18(11-14-28)23-8-3-19(25)15-24(23)27/h3-8,14-17,20H,9-13H2,1-2H3
InChIKeyLVDRAPQYCOFKQZ-UHFFFAOYSA-N
XLogP4.33
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.33
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

formic acid;4-piperidin-1-yl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine
CID 171678492
2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde
CID 88578525
2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444510
2-[6-fluoro-2-oxo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridin-1-yl]acetic acid
CID 58380675
3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
CID 134135732
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-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359
2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504
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
3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156844

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde?
The IUPAC name of 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde (CID 88578513) is 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC=O)c4ccc(F)cc43)CC2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde?
The InChIKey is LVDRAPQYCOFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-17(2)31-21-4-6-22(7-5-21)32(29,30)26-12-9-20(10-13-26)27-16-18(11-14-28)23-8-3-19(25)15-24(23)27/h3-8,14-17,20H,9-13H2,1-2H3.
What are the key properties of 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde?
2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde has a molecular weight of 458.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde is sourced from PubChem (CID 88578513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).