5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

C20H15BrClN3O2S — CID 177130203

IUPAC5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3
InChIKeyAJIPTKWMTOMCFW-UHFFFAOYSA-N
MW476.78 g/mol
LogP5.37
Rot. Bonds3

About 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 177130203) has the molecular formula C20H15BrClN3O2S and a molecular weight of 476.78 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID177130203
Molecular FormulaC20H15BrClN3O2S
Molecular Weight476.78 g/mol
Exact Mass474.98
IUPAC Name5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3
InChIKeyAJIPTKWMTOMCFW-UHFFFAOYSA-N
XLogP5.37
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 177130203) is 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C)nc3)cc3c(Cl)c(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is AJIPTKWMTOMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O2S/c1-12-3-7-15(8-4-12)28(26,27)25-18(14-6-5-13(2)23-10-14)9-16-19(22)17(21)11-24-20(16)25/h3-11H,1-2H3.
What are the key properties of 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 476.78 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177130203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).