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

C22H20ClN3O2S — CID 58442205

IUPAC3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-29(27,28)19-9-6-16(21(23)12-19)5-8-18-7-4-15(13-25-18)11-17-14-26-22-20(17)3-2-10-24-22/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,24,26)
InChIKeyYAAHQSSJIPHQGI-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.39
Rot. Bonds6

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

3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442205) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442205
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-29(27,28)19-9-6-16(21(23)12-19)5-8-18-7-4-15(13-25-18)11-17-14-26-22-20(17)3-2-10-24-22/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,24,26)
InChIKeyYAAHQSSJIPHQGI-UHFFFAOYSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

3-[[6-[2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442263
1-(3,4-dichlorophenyl)-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]ethanone
CID 58442266
3-[[6-[2-(2-fluoro-6-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442097
N-[(2,4-dichlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 24951407
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
N-[(2-chloro-4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 25024887
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
N-methyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]pyrimidin-5-amine
CID 66971142
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158
N-[(2,5-dichlorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 24951411
3-[6-chloro-1-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141285589
3-[[2-[2-(4-methyl-3-pyridinyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58259318

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442205) is 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(CCc2ccc(Cc3c[nH]c4ncccc34)cn2)c(Cl)c1.
What is the InChIKey of 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YAAHQSSJIPHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-29(27,28)19-9-6-16(21(23)12-19)5-8-18-7-4-15(13-25-18)11-17-14-26-22-20(17)3-2-10-24-22/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,24,26).
What are the key properties of 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 425.94 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).