7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C21H19Cl2F3N4O3S — CID 72703565

IUPAC7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c(Cl)cncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C21H19Cl2F3N4O3S/c1-34(32,33)6-2-5-28-15(8-13-7-14(22)3-4-17(13)28)11-29-18-10-27-9-16(23)19(18)30(20(29)31)12-21(24,25)26/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyPDBXEILZEDLPGJ-UHFFFAOYSA-N
MW535.38 g/mol
LogP4.50
Rot. Bonds7

About 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 72703565) has the molecular formula C21H19Cl2F3N4O3S and a molecular weight of 535.38 g/mol. Its IUPAC name is 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID72703565
Molecular FormulaC21H19Cl2F3N4O3S
Molecular Weight535.38 g/mol
Exact Mass534.05
IUPAC Name7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c(Cl)cncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C21H19Cl2F3N4O3S/c1-34(32,33)6-2-5-28-15(8-13-7-14(22)3-4-17(13)28)11-29-18-10-27-9-16(23)19(18)30(20(29)31)12-21(24,25)26/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyPDBXEILZEDLPGJ-UHFFFAOYSA-N
XLogP4.50
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 122522807
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
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4-[5-Chloro-2-[[1-(3-fluoro-4-pyridinyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118023157
4-[5-Chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
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3-[[5-Chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
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3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-2-one
CID 156010901
3-[[5-Chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156017198
1-(2-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperazin-1-yl}-ethyl)-imidazolidin-2-one
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US10189838, Example 9
CID 86293289

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 72703565) is 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c(Cl)cncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is PDBXEILZEDLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3S/c1-34(32,33)6-2-5-28-15(8-13-7-14(22)3-4-17(13)28)11-29-18-10-27-9-16(23)19(18)30(20(29)31)12-21(24,25)26/h3-4,7-10H,2,5-6,11-12H2,1H3.
What are the key properties of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 535.38 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72703565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).