2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one

C31H29BrFN3O5SSi — CID 165391759

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165391759) has the molecular formula C31H29BrFN3O5SSi and a molecular weight of 682.64 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165391759
• Molecular Formula: C31H29BrFN3O5SSi
• Molecular Weight: 682.64 g/mol
• Exact Mass: 681.08
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: Cc1cc(F)c2c(c1)oc(=O)c1c(Br)c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n(COCC[Si](C)(C)C)c12
• InChI: InChI=1S/C31H29BrFN3O5SSi/c1-19-16-23(33)25-24(17-19)41-31(37)26-27(32)28(35(29(25)26)18-40-14-15-43(2,3)4)21-10-12-34-30-22(21)11-13-36(30)42(38,39)20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3
• InChIKey: YEEWVYQKABTIMY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 96.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.64
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165391759) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one.

What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is Cc1cc(F)c2c(c1)oc(=O)c1c(Br)c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n(COCC[Si](C)(C)C)c12.

What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The InChIKey is YEEWVYQKABTIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFN3O5SSi/c1-19-16-23(33)25-24(17-19)41-31(37)26-27(32)28(35(29(25)26)18-40-14-15-43(2,3)4)21-10-12-34-30-22(21)11-13-36(30)42(38,39)20-8-6-5-7-9-20/h5-13,16-17H,14-15,18H2,1-4H3.

What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 682.64 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-bromo-9-fluoro-7-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165391759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).