1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde

C24H21N3O3S2 — CID 143646995

IUPAC1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(SN4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O3S2/c28-17-19-16-23-22(18-8-10-20(11-9-18)31-26-14-4-5-15-26)12-13-25-24(23)27(19)32(29,30)21-6-2-1-3-7-21/h1-3,6-13,16-17H,4-5,14-15H2
InChIKeyIHYFGLIJHVBGPO-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.86
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde

1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 143646995) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID143646995
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(SN4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O3S2/c28-17-19-16-23-22(18-8-10-20(11-9-18)31-26-14-4-5-15-26)12-13-25-24(23)27(19)32(29,30)21-6-2-1-3-7-21/h1-3,6-13,16-17H,4-5,14-15H2
InChIKeyIHYFGLIJHVBGPO-UHFFFAOYSA-N
XLogP4.86
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-phenylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 51003501
4-(Benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
CID 53317841
4-(3-(1H-indol-5-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 72711440
US11466034, Example 40
CID 155648314
(4-methylsulfonylphenyl)-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 127038928
N-benzyl-5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 168284413
N-phenyl-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 168288468
Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-B]pyridin-3-YL]-
CID 21636676
1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 10356646
1-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxaldehyde
CID 56692199
3-Iodo-1-tosyl-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
CID 58293416
Ethanone, 1-[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-
CID 67155777

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 143646995) is 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is O=Cc1cc2c(-c3ccc(SN4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is IHYFGLIJHVBGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-17-19-16-23-22(18-8-10-20(11-9-18)31-26-14-4-5-15-26)12-13-25-24(23)27(19)32(29,30)21-6-2-1-3-7-21/h1-3,6-13,16-17H,4-5,14-15H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 463.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 143646995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).