1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone

C21H22N2O3S — CID 121473450

IUPAC1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2nc(C3CC3)ccc12
InChIInChI=1S/C21H22N2O3S/c1-12-9-13(2)20(14(3)10-12)27(25,26)23-11-18(15(4)24)17-7-8-19(16-5-6-16)22-21(17)23/h7-11,16H,5-6H2,1-4H3
InChIKeyAQSQTEHXRFUCGG-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.28
Rot. Bonds4

About 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone

1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 121473450) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID121473450
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2nc(C3CC3)ccc12
InChIInChI=1S/C21H22N2O3S/c1-12-9-13(2)20(14(3)10-12)27(25,26)23-11-18(15(4)24)17-7-8-19(16-5-6-16)22-21(17)23/h7-11,16H,5-6H2,1-4H3
InChIKeyAQSQTEHXRFUCGG-UHFFFAOYSA-N
XLogP4.28
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone with MolForge

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Related Compounds

7-chloro-3-[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 121473420
[2-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]-2-oxoethyl] acetate
CID 121473337
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
2-bromo-1-[6-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
CID 121473320
2,4-dichloro-5-methyl-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 154681099
1-(6-cyclopropyl-2-morpholin-4-yl-3-pyridinyl)ethanone
CID 126497930
2-chloro-1-[6-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]ethanone
CID 154408671
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
4-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146627881
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564727

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 121473450) is 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone is CC(=O)c1cn(S(=O)(=O)c2c(C)cc(C)cc2C)c2nc(C3CC3)ccc12.
What is the InChIKey of 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is AQSQTEHXRFUCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-12-9-13(2)20(14(3)10-12)27(25,26)23-11-18(15(4)24)17-7-8-19(16-5-6-16)22-21(17)23/h7-11,16H,5-6H2,1-4H3.
What are the key properties of 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone?
1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopropyl-1-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 121473450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).