3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate

C49H38Cl4F6N4O12S3 — CID 158363512

About 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate

3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate (PubChem CID 158363512) has the molecular formula C49H38Cl4F6N4O12S3 and a molecular weight of 1226.86 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
• PubChem CID: 158363512
• Molecular Formula: C49H38Cl4F6N4O12S3
• Molecular Weight: 1226.86 g/mol
• Exact Mass: 1224.03
• IUPAC Name: 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
• SMILES: COC(=O)c1ccc(Cl)c(Cc2cc3c(C)cc(C(F)(F)F)nc3n2S(=O)(=O)c2ccccc2)c1Cl.COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H17Cl2F3N2O4S.C23H15Cl2F3N2O4S.C2H6O4S/c1-13-10-20(24(27,28)29)30-22-17(13)11-14(31(22)36(33,34)15-6-4-3-5-7-15)12-18-19(25)9-8-16(21(18)26)23(32)35-2;1-12-9-19(23(26,27)28)29-21-16(12)10-13(30(21)35(33,34)14-5-3-2-4-6-14)11-17-18(24)8-7-15(20(17)25)22(31)32;1-5-7(3,4)6-2/h3-11H,12H2,1-2H3;2-10H,11H2,1H3,(H,31,32);1-2H3
• InChIKey: GTTFNVANUXMLBL-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 220.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.86
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?

The IUPAC name of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate (CID 158363512) is 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?

The canonical SMILES for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-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)(=O)c2ccccc2)c1Cl.COS(=O)(=O)OC.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?

The InChIKey is GTTFNVANUXMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O4S.C23H15Cl2F3N2O4S.C2H6O4S/c1-13-10-20(24(27,28)29)30-22-17(13)11-14(31(22)36(33,34)15-6-4-3-5-7-15)12-18-19(25)9-8-16(21(18)26)23(32)35-2;1-12-9-19(23(26,27)28)29-21-16(12)10-13(30(21)35(33,34)14-5-3-2-4-6-14)11-17-18(24)8-7-15(20(17)25)22(31)32;1-5-7(3,4)6-2/h3-11H,12H2,1-2H3;2-10H,11H2,1H3,(H,31,32);1-2H3.

What are the key properties of 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate?

3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate has a molecular weight of 1226.86 g/mol, XLogP of 12.01, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid;dimethyl sulfate;methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 158363512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).