1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C21H17ClN2O2S — CID 11646937

IUPAC1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ccn(Cc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-27(25,26)19-9-4-16(5-10-19)20-11-6-17-12-13-24(21(17)23-20)14-15-2-7-18(22)8-3-15/h2-13H,14H2,1H3
InChIKeyCNGQBLICVIFDGE-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.81
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine

1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 11646937) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID11646937
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ccn(Cc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-27(25,26)19-9-4-16(5-10-19)20-11-6-17-12-13-24(21(17)23-20)14-15-2-7-18(22)8-3-15/h2-13H,14H2,1H3
InChIKeyCNGQBLICVIFDGE-UHFFFAOYSA-N
XLogP4.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 11646937) is 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(-c2ccc3ccn(Cc4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is CNGQBLICVIFDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-27(25,26)19-9-4-16(5-10-19)20-11-6-17-12-13-24(21(17)23-20)14-15-2-7-18(22)8-3-15/h2-13H,14H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 396.90 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11646937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).