3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine

C27H21FN2O2S — CID 70322075

IUPAC3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C27H21FN2O2S/c1-18-8-11-22(12-9-18)33(31)30-17-24(20-10-13-26(32-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-17H,1-2H3
InChIKeyCIMAHVJCXDEHIR-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.40
Rot. Bonds5

About 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine

3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine (PubChem CID 70322075) has the molecular formula C27H21FN2O2S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
PubChem CID70322075
Molecular FormulaC27H21FN2O2S
Molecular Weight456.54 g/mol
Exact Mass456.13
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C27H21FN2O2S/c1-18-8-11-22(12-9-18)33(31)30-17-24(20-10-13-26(32-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-17H,1-2H3
InChIKeyCIMAHVJCXDEHIR-UHFFFAOYSA-N
XLogP6.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine (CID 70322075) is 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(S(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is CIMAHVJCXDEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S/c1-18-8-11-22(12-9-18)33(31)30-17-24(20-10-13-26(32-2)25(28)15-20)23-14-21(16-29-27(23)30)19-6-4-3-5-7-19/h3-17H,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine?
3-(3-fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 456.54 g/mol, XLogP of 6.40, 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)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70322075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).