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

C27H23Cl2F3N2O4S — CID 146494182

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

tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (PubChem CID 146494182) has the molecular formula C27H23Cl2F3N2O4S and a molecular weight of 599.46 g/mol. Its IUPAC name is tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• PubChem CID: 146494182
• Molecular Formula: C27H23Cl2F3N2O4S
• Molecular Weight: 599.46 g/mol
• Exact Mass: 598.07
• IUPAC Name: tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)c1ccccc1
• InChI: InChI=1S/C27H23Cl2F3N2O4S/c1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)39(37)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)38-26(2,3)4/h5-13,23,35H,1-4H3
• InChIKey: RMPDLRQLHQIGJN-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.46
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The IUPAC name of tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (CID 146494182) is tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

What is the SMILES notation for tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The canonical SMILES for tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The InChIKey is RMPDLRQLHQIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O4S/c1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)39(37)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)38-26(2,3)4/h5-13,23,35H,1-4H3.

What are the key properties of tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate has a molecular weight of 599.46 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-(benzenesulfinyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 146494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).