4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine

C24H22ClN3OS2 — CID 144647090

IUPAC4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)n2cc(-c3cccc(SN4CCCC4)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H22ClN3OS2/c1-17-7-9-20(10-8-17)31(29)28-16-21(23-22(25)11-12-26-24(23)28)18-5-4-6-19(15-18)30-27-13-2-3-14-27/h4-12,15-16H,2-3,13-14H2,1H3
InChIKeyIKGPHOWUGOIRBB-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.34
Rot. Bonds5

About 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 144647090) has the molecular formula C24H22ClN3OS2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID144647090
Molecular FormulaC24H22ClN3OS2
Molecular Weight468.05 g/mol
Exact Mass467.09
IUPAC Name4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)n2cc(-c3cccc(SN4CCCC4)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C24H22ClN3OS2/c1-17-7-9-20(10-8-17)31(29)28-16-21(23-22(25)11-12-26-24(23)28)18-5-4-6-19(15-18)30-27-13-2-3-14-27/h4-12,15-16H,2-3,13-14H2,1H3
InChIKeyIKGPHOWUGOIRBB-UHFFFAOYSA-N
XLogP6.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine (CID 144647090) is 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)n2cc(-c3cccc(SN4CCCC4)c3)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is IKGPHOWUGOIRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS2/c1-17-7-9-20(10-8-17)31(29)28-16-21(23-22(25)11-12-26-24(23)28)18-5-4-6-19(15-18)30-27-13-2-3-14-27/h4-12,15-16H,2-3,13-14H2,1H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 468.05 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)sulfinyl-3-(3-pyrrolidin-1-ylsulfanylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144647090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).