methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C27H20F3N3O4S — CID 165391848

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 165391848) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 165391848
• Molecular Formula: C27H20F3N3O4S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.11
• IUPAC Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C27H20F3N3O4S/c1-16-18(9-6-10-22(16)27(28,29)30)24-21(26(34)37-2)15-23(32-24)19-11-13-31-25-20(19)12-14-33(25)38(35,36)17-7-4-3-5-8-17/h3-15,32H,1-2H3
• InChIKey: HWTJOFLAQBOREO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 165391848) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1cccc(C(F)(F)F)c1C.

What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?

The InChIKey is HWTJOFLAQBOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-16-18(9-6-10-22(16)27(28,29)30)24-21(26(34)37-2)15-23(32-24)19-11-13-31-25-20(19)12-14-33(25)38(35,36)17-7-4-3-5-8-17/h3-15,32H,1-2H3.

What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).