3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C20H18ClN3O2S — CID 141285589

IUPAC3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(CN2CC=C(c3c[nH]c4ncccc34)C=C2Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-27(25,26)16-6-4-14(5-7-16)13-24-10-8-15(11-19(24)21)18-12-23-20-17(18)3-2-9-22-20/h2-9,11-12H,10,13H2,1H3,(H,22,23)
InChIKeyVGQDCBJSEWPIRE-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.95
Rot. Bonds4

About 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 141285589) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID141285589
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(CN2CC=C(c3c[nH]c4ncccc34)C=C2Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-27(25,26)16-6-4-14(5-7-16)13-24-10-8-15(11-19(24)21)18-12-23-20-17(18)3-2-9-22-20/h2-9,11-12H,10,13H2,1H3,(H,22,23)
InChIKeyVGQDCBJSEWPIRE-UHFFFAOYSA-N
XLogP3.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 141285589) is 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(CN2CC=C(c3c[nH]c4ncccc34)C=C2Cl)cc1.
What is the InChIKey of 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VGQDCBJSEWPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-27(25,26)16-6-4-14(5-7-16)13-24-10-8-15(11-19(24)21)18-12-23-20-17(18)3-2-9-22-20/h2-9,11-12H,10,13H2,1H3,(H,22,23).
What are the key properties of 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 399.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141285589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).