1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

C17H17BrFN3O3S — CID 172729136

About 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172729136) has the molecular formula C17H17BrFN3O3S and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172729136
• Molecular Formula: C17H17BrFN3O3S
• Molecular Weight: 442.31 g/mol
• Exact Mass: 441.02
• IUPAC Name: 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCC(c1cccc(C(O)c2c[nH]c3ncc(Br)cc23)c1F)S(N)(=O)=O
• InChI: InChI=1S/C17H17BrFN3O3S/c1-2-14(26(20,24)25)10-4-3-5-11(15(10)19)16(23)13-8-22-17-12(13)6-9(18)7-21-17/h3-8,14,16,23H,2H2,1H3,(H,21,22)(H2,20,24,25)
• InChIKey: HOBWEJHOUXLFQZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 109.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (CID 172729136) is 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is CCC(c1cccc(C(O)c2c[nH]c3ncc(Br)cc23)c1F)S(N)(=O)=O.

What is the InChIKey of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is HOBWEJHOUXLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O3S/c1-2-14(26(20,24)25)10-4-3-5-11(15(10)19)16(23)13-8-22-17-12(13)6-9(18)7-21-17/h3-8,14,16,23H,2H2,1H3,(H,21,22)(H2,20,24,25).

What are the key properties of 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?

1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 442.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172729136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).