5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

C19H14BrN3O2S — CID 122525722

IUPAC5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4cccnc4)c23)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-12-4-6-14(7-5-12)26(24,25)18-16(20)11-23-19-17(18)15(10-22-19)13-3-2-8-21-9-13/h2-11H,1H3,(H,22,23)
InChIKeyLGTXICDPQXHTIW-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.53
Rot. Bonds3

About 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 122525722) has the molecular formula C19H14BrN3O2S and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID122525722
Molecular FormulaC19H14BrN3O2S
Molecular Weight428.31 g/mol
Exact Mass427.00
IUPAC Name5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4cccnc4)c23)cc1
InChIInChI=1S/C19H14BrN3O2S/c1-12-4-6-14(7-5-12)26(24,25)18-16(20)11-23-19-17(18)15(10-22-19)13-3-2-8-21-9-13/h2-11H,1H3,(H,22,23)
InChIKeyLGTXICDPQXHTIW-UHFFFAOYSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 122525722) is 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)c2c(Br)cnc3[nH]cc(-c4cccnc4)c23)cc1.
What is the InChIKey of 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LGTXICDPQXHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S/c1-12-4-6-14(7-5-12)26(24,25)18-16(20)11-23-19-17(18)15(10-22-19)13-3-2-8-21-9-13/h2-11H,1H3,(H,22,23).
What are the key properties of 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 428.31 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methylphenyl)sulfonyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 122525722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).