4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C23H25FN2O4S — CID 171082172

IUPAC4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCc1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C23H25FN2O4S/c1-4-14-6-5-7-20(21(14)24)30-19-9-8-15(31(3,28)29)12-17(19)18-13-26(2)23(27)22-16(18)10-11-25-22/h5-9,12-13,16,22,25H,4,10-11H2,1-3H3
InChIKeyWIXZHQXKEMGPLL-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.37
Rot. Bonds5

About 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171082172) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171082172
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCc1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C23H25FN2O4S/c1-4-14-6-5-7-20(21(14)24)30-19-9-8-15(31(3,28)29)12-17(19)18-13-26(2)23(27)22-16(18)10-11-25-22/h5-9,12-13,16,22,25H,4,10-11H2,1-3H3
InChIKeyWIXZHQXKEMGPLL-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171082172) is 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CCc1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F.
What is the InChIKey of 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WIXZHQXKEMGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-4-14-6-5-7-20(21(14)24)30-19-9-8-15(31(3,28)29)12-17(19)18-13-26(2)23(27)22-16(18)10-11-25-22/h5-9,12-13,16,22,25H,4,10-11H2,1-3H3.
What are the key properties of 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 444.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171082172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).