2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde

C23H26N2O5S — CID 88578525

IUPAC2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3ccc4c(OCC=O)cccc43)C2)cc1
InChIInChI=1S/C23H26N2O5S/c1-17(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-18(16-24)25-13-11-21-22(25)4-3-5-23(21)29-15-14-26/h3-9,11,13-14,17-18H,10,12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyCTYFKEMTKAGRKE-GOSISDBHSA-N
MW442.54 g/mol
LogP3.64
Rot. Bonds8

About 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde

2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde (PubChem CID 88578525) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde
PubChem CID88578525
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3ccc4c(OCC=O)cccc43)C2)cc1
InChIInChI=1S/C23H26N2O5S/c1-17(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-18(16-24)25-13-11-21-22(25)4-3-5-23(21)29-15-14-26/h3-9,11,13-14,17-18H,10,12,15-16H2,1-2H3/t18-/m1/s1
InChIKeyCTYFKEMTKAGRKE-GOSISDBHSA-N
XLogP3.64
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.64
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-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]indol-4-yl]oxymethyl formate
CID 88573937
2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
CID 88578513
formic acid;4-piperidin-1-yl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine
CID 171678492
2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975347
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197
formic acid;4-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 171678480
N-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115300371
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-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde (CID 88578525) is 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3ccc4c(OCC=O)cccc43)C2)cc1.
What is the InChIKey of 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde?
The InChIKey is CTYFKEMTKAGRKE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-17(2)30-19-6-8-20(9-7-19)31(27,28)24-12-10-18(16-24)25-13-11-21-22(25)4-3-5-23(21)29-15-14-26/h3-9,11,13-14,17-18H,10,12,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde?
2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde has a molecular weight of 442.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-4-yl]oxyacetaldehyde is sourced from PubChem (CID 88578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).