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

C22H22ClF3N4O3S — CID 72703568

IUPAC3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCc1cncc2c1n(CC(F)(F)F)c(=O)n2Cc1cc2cc(Cl)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C22H22ClF3N4O3S/c1-14-10-27-11-19-20(14)30(13-22(24,25)26)21(31)29(19)12-17-9-15-8-16(23)4-5-18(15)28(17)6-3-7-34(2,32)33/h4-5,8-11H,3,6-7,12-13H2,1-2H3
InChIKeyKNFZLJTUCLOXEQ-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.16
Rot. Bonds7

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

3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 72703568) has the molecular formula C22H22ClF3N4O3S and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID72703568
Molecular FormulaC22H22ClF3N4O3S
Molecular Weight514.96 g/mol
Exact Mass514.11
IUPAC Name3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCc1cncc2c1n(CC(F)(F)F)c(=O)n2Cc1cc2cc(Cl)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C22H22ClF3N4O3S/c1-14-10-27-11-19-20(14)30(13-22(24,25)26)21(31)29(19)12-17-9-15-8-16(23)4-5-18(15)28(17)6-3-7-34(2,32)33/h4-5,8-11H,3,6-7,12-13H2,1-2H3
InChIKeyKNFZLJTUCLOXEQ-UHFFFAOYSA-N
XLogP4.16
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 72703568) is 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is Cc1cncc2c1n(CC(F)(F)F)c(=O)n2Cc1cc2cc(Cl)ccc2n1CCCS(C)(=O)=O.
What is the InChIKey of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is KNFZLJTUCLOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S/c1-14-10-27-11-19-20(14)30(13-22(24,25)26)21(31)29(19)12-17-9-15-8-16(23)4-5-18(15)28(17)6-3-7-34(2,32)33/h4-5,8-11H,3,6-7,12-13H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 514.96 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-7-methyl-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72703568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).