[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone

C25H21ClF2N2O3S — CID 123636513

About [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone

[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone (PubChem CID 123636513) has the molecular formula C25H21ClF2N2O3S and a molecular weight of 502.97 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
• PubChem CID: 123636513
• Molecular Formula: C25H21ClF2N2O3S
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.09
• IUPAC Name: [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
• SMILES: CCCS(=O)(=O)CCc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C25H21ClF2N2O3S/c1-2-10-34(32,33)11-9-16-5-8-21(27)22(23(16)28)24(31)20-14-30-25-19(20)12-17(13-29-25)15-3-6-18(26)7-4-15/h3-8,12-14H,2,9-11H2,1H3,(H,29,30)
• InChIKey: DZFSTGHDWJKRIX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone?

The IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone (CID 123636513) is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone.

What is the SMILES notation for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone?

The canonical SMILES for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone is CCCS(=O)(=O)CCc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone?

The InChIKey is DZFSTGHDWJKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3S/c1-2-10-34(32,33)11-9-16-5-8-21(27)22(23(16)28)24(31)20-14-30-25-19(20)12-17(13-29-25)15-3-6-18(26)7-4-15/h3-8,12-14H,2,9-11H2,1H3,(H,29,30).

What are the key properties of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone?

[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone has a molecular weight of 502.97 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone is sourced from PubChem (CID 123636513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).