4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C26H27N3O5S — CID 155540862

IUPAC4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27N3O5S/c1-6-27-25(30)21-13-19-20(14-29(4)26(31)23(19)28-21)18-12-17(35(5,32)33)10-11-22(18)34-24-15(2)8-7-9-16(24)3/h7-14,28H,6H2,1-5H3,(H,27,30)
InChIKeyMYOFYUNIPWRAOL-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.10
Rot. Bonds6

About 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155540862) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155540862
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27N3O5S/c1-6-27-25(30)21-13-19-20(14-29(4)26(31)23(19)28-21)18-12-17(35(5,32)33)10-11-22(18)34-24-15(2)8-7-9-16(24)3/h7-14,28H,6H2,1-5H3,(H,27,30)
InChIKeyMYOFYUNIPWRAOL-UHFFFAOYSA-N
XLogP4.10
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155540862) is 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is MYOFYUNIPWRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-6-27-25(30)21-13-19-20(14-29(4)26(31)23(19)28-21)18-12-17(35(5,32)33)10-11-22(18)34-24-15(2)8-7-9-16(24)3/h7-14,28H,6H2,1-5H3,(H,27,30).
What are the key properties of 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155540862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).