2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

C23H26BrN3O5S — CID 88975359

IUPAC2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3cn(CC=O)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C23H26BrN3O5S/c1-16(2)31-17-3-5-19(6-4-17)33(29,30)27-11-9-18(10-12-27)32-21-15-26(13-14-28)23-20(21)7-8-22(24)25-23/h3-8,14-16,18H,9-13H2,1-2H3
InChIKeyNTMBXXJMVCOOCJ-UHFFFAOYSA-N
MW536.45 g/mol
LogP4.02
Rot. Bonds8

About 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde

2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (PubChem CID 88975359) has the molecular formula C23H26BrN3O5S and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
PubChem CID88975359
Molecular FormulaC23H26BrN3O5S
Molecular Weight536.45 g/mol
Exact Mass535.08
IUPAC Name2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3cn(CC=O)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C23H26BrN3O5S/c1-16(2)31-17-3-5-19(6-4-17)33(29,30)27-11-9-18(10-12-27)32-21-15-26(13-14-28)23-20(21)7-8-22(24)25-23/h3-8,14-16,18H,9-13H2,1-2H3
InChIKeyNTMBXXJMVCOOCJ-UHFFFAOYSA-N
XLogP4.02
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
CID 58130160
2-[6-methoxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975297
2-[3-[[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975347
2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559554
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 59559513
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
2-[5-phenyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933278
3-[5-fluoro-2-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]propanoic acid
CID 134135732
2-[6-fluoro-1-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]indol-3-yl]acetaldehyde
CID 88578513
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[6-(3-methoxyphenyl)-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933197

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde (CID 88975359) is 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is CC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3cn(CC=O)c4nc(Br)ccc34)CC2)cc1.
What is the InChIKey of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
The InChIKey is NTMBXXJMVCOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O5S/c1-16(2)31-17-3-5-19(6-4-17)33(29,30)27-11-9-18(10-12-27)32-21-15-26(13-14-28)23-20(21)7-8-22(24)25-23/h3-8,14-16,18H,9-13H2,1-2H3.
What are the key properties of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde?
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde has a molecular weight of 536.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 88975359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).