3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine

C27H23FN2O3S — CID 70971517

IUPAC3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc32)cc1F
InChIInChI=1S/C27H23FN2O3S/c1-18-8-11-22(12-9-18)34(31,32)30-17-24(20-10-13-26(33-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-16,24H,17H2,1-2H3
InChIKeyYETOZSOHNPLLHS-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.55
Rot. Bonds5

About 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine

3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 70971517) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID70971517
Molecular FormulaC27H23FN2O3S
Molecular Weight474.56 g/mol
Exact Mass474.14
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCOc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc32)cc1F
InChIInChI=1S/C27H23FN2O3S/c1-18-8-11-22(12-9-18)34(31,32)30-17-24(20-10-13-26(33-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-16,24H,17H2,1-2H3
InChIKeyYETOZSOHNPLLHS-UHFFFAOYSA-N
XLogP5.55
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine (CID 70971517) is 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine is COc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc32)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is YETOZSOHNPLLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-18-8-11-22(12-9-18)34(31,32)30-17-24(20-10-13-26(33-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-16,24H,17H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine?
3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 474.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70971517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).