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

C28H29N3O5S — CID 155560126

IUPAC4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C28H29N3O5S/c1-5-29-27(32)23-14-21-22(15-31(4)28(33)25(21)30-23)20-13-19(37(34,35)18-9-10-18)11-12-24(20)36-26-16(2)7-6-8-17(26)3/h6-8,11-15,18,30H,5,9-10H2,1-4H3,(H,29,32)
InChIKeyOVBFFNLXWQHEOI-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.63
Rot. Bonds7

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

4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155560126) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155560126
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C28H29N3O5S/c1-5-29-27(32)23-14-21-22(15-31(4)28(33)25(21)30-23)20-13-19(37(34,35)18-9-10-18)11-12-24(20)36-26-16(2)7-6-8-17(26)3/h6-8,11-15,18,30H,5,9-10H2,1-4H3,(H,29,32)
InChIKeyOVBFFNLXWQHEOI-UHFFFAOYSA-N
XLogP4.63
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(2,6-dimethylphenoxy)-2-ethylindazol-6-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 162356428
4-[2-(2-chloro-6-methylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 87055395
4-[5-(2,6-dimethylphenoxy)-1-[(1-fluorocyclopropyl)methyl]indazol-6-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 162356443
4-[4-[benzyl-[(4-chlorophenyl)methyl]carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 87055138
4-[5-(2,6-dimethylphenoxy)-3-[2-hydroxyethyl(methyl)amino]-1-(2-hydroxy-2-methylpropyl)indazol-6-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 162356405
4-[4-[(4-chlorophenyl)-(cyanomethyl)carbamoyl]-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 87055221
N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium
CID 168980323
4-[2-[4-[2-(2-aminoethoxy)ethoxy]-2,6-dimethylphenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980335
N-ethyl-4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-sulfamoylthiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 167434209
4-[2-[4-[cyclohexyl-[3-(dimethylamino)propyl]carbamoyl]-2,3-dimethylphenoxy]phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 87055220
4-[5-dimethylphosphoryl-3-(4-fluoro-2,6-dimethylphenoxy)thiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 167434064
2-[1-amino-3-(azetidin-3-ylimino)prop-1-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 174285820

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155560126) is 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is OVBFFNLXWQHEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-5-29-27(32)23-14-21-22(15-31(4)28(33)25(21)30-23)20-13-19(37(34,35)18-9-10-18)11-12-24(20)36-26-16(2)7-6-8-17(26)3/h6-8,11-15,18,30H,5,9-10H2,1-4H3,(H,29,32).
What are the key properties of 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropylsulfonyl-2-(2,6-dimethylphenoxy)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).