methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate

C24H17Cl2F3N2O3S — CID 146494093

IUPACmethyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2S(=O)c2ccccc2)c1Cl
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-13-10-20(24(27,28)29)30-22-17(13)11-14(31(22)35(33)15-6-4-3-5-7-15)12-18-19(25)9-8-16(21(18)26)23(32)34-2/h3-11H,12H2,1-2H3
InChIKeyCJRWFJQHBCUXQV-UHFFFAOYSA-N
MW541.38 g/mol
LogP6.62
Rot. Bonds5

About methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate

methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate (PubChem CID 146494093) has the molecular formula C24H17Cl2F3N2O3S and a molecular weight of 541.38 g/mol. Its IUPAC name is methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
PubChem CID146494093
Molecular FormulaC24H17Cl2F3N2O3S
Molecular Weight541.38 g/mol
Exact Mass540.03
IUPAC Namemethyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2S(=O)c2ccccc2)c1Cl
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-13-10-20(24(27,28)29)30-22-17(13)11-14(31(22)35(33)15-6-4-3-5-7-15)12-18-19(25)9-8-16(21(18)26)23(32)34-2/h3-11H,12H2,1-2H3
InChIKeyCJRWFJQHBCUXQV-UHFFFAOYSA-N
XLogP6.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate 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 methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?
The IUPAC name of methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate (CID 146494093) is methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate.
What is the SMILES notation for methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?
The canonical SMILES for methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate is COC(=O)c1ccc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2S(=O)c2ccccc2)c1Cl.
What is the InChIKey of methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?
The InChIKey is CJRWFJQHBCUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O3S/c1-13-10-20(24(27,28)29)30-22-17(13)11-14(31(22)35(33)15-6-4-3-5-7-15)12-18-19(25)9-8-16(21(18)26)23(32)34-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?
methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate has a molecular weight of 541.38 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 146494093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).