3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C22H23BrN4O3S — CID 57405066

IUPAC3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Br)ccc21
InChIInChI=1S/C22H23BrN4O3S/c1-31(29,30)10-2-9-25-18(12-15-11-16(23)3-6-19(15)25)14-26-21-13-24-8-7-20(21)27(22(26)28)17-4-5-17/h3,6-8,11-13,17H,2,4-5,9-10,14H2,1H3
InChIKeyVVYSZLOBIPUCAJ-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.73
Rot. Bonds7

About 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 57405066) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID57405066
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Br)ccc21
InChIInChI=1S/C22H23BrN4O3S/c1-31(29,30)10-2-9-25-18(12-15-11-16(23)3-6-19(15)25)14-26-21-13-24-8-7-20(21)27(22(26)28)17-4-5-17/h3,6-8,11-13,17H,2,4-5,9-10,14H2,1H3
InChIKeyVVYSZLOBIPUCAJ-UHFFFAOYSA-N
XLogP3.73
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
CID 122522807
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 57405067
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
CID 90027290
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-2-one
CID 156010901
3-((5-bromo-1-(4-hydroxybutyl)-1H-indol-2-yl)methyl)-1-cyclopropyl-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 57405227
1-Cyclopropyl-3-[[5-fluoro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 156012807
1-Cyclopropyl-3-[[1-(3-methylsulfonylpropyl)-5-(trifluoromethyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 156013378
1-Cyclopropyl-3-[[1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 156016826
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
CID 156021905
(2S)-2-N-(5-bromo-3-pyridinyl)-3-N-(1-carbamoylindol-3-yl)-1,3-thiazolidine-2,3-dicarboxamide
CID 57520756
US10189838, Example 1-5
CID 86292910
3-[[5-Bromanyl-1-(3-Methylsulfonylpropyl)benzimidazol-2-Yl]methyl]-1-Cyclopropyl-Imidazo[4,5-C]pyridin-2-One
CID 67975528

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 57405066) is 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Br)ccc21.
What is the InChIKey of 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is VVYSZLOBIPUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-31(29,30)10-2-9-25-18(12-15-11-16(23)3-6-19(15)25)14-26-21-13-24-8-7-20(21)27(22(26)28)17-4-5-17/h3,6-8,11-13,17H,2,4-5,9-10,14H2,1H3.
What are the key properties of 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 503.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 57405066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).