2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C22H16ClFN4O2S — CID 166477668

IUPAC2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Cl)nc32)cc1
InChIInChI=1S/C22H16ClFN4O2S/c1-13-3-6-15(7-4-13)31(29,30)28-10-9-16-20(25-22(23)26-21(16)28)18-12-27(2)19-8-5-14(24)11-17(18)19/h3-12H,1-2H3
InChIKeyDJDJJIHIRJAUKS-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.93
Rot. Bonds3

About 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 166477668) has the molecular formula C22H16ClFN4O2S and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID166477668
Molecular FormulaC22H16ClFN4O2S
Molecular Weight454.91 g/mol
Exact Mass454.07
IUPAC Name2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Cl)nc32)cc1
InChIInChI=1S/C22H16ClFN4O2S/c1-13-3-6-15(7-4-13)31(29,30)28-10-9-16-20(25-22(23)26-21(16)28)18-12-27(2)19-8-5-14(24)11-17(18)19/h3-12H,1-2H3
InChIKeyDJDJJIHIRJAUKS-UHFFFAOYSA-N
XLogP4.93
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 166477668) is 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is DJDJJIHIRJAUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2S/c1-13-3-6-15(7-4-13)31(29,30)28-10-9-16-20(25-22(23)26-21(16)28)18-12-27(2)19-8-5-14(24)11-17(18)19/h3-12H,1-2H3.
What are the key properties of 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 454.91 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 166477668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).