2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one

C31H30FN3O5SSi — CID 165391758

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165391758) has the molecular formula C31H30FN3O5SSi and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-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]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165391758
• Molecular Formula: C31H30FN3O5SSi
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: Cc1ccc2oc(=O)c3cc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3c2c1F
• InChI: InChI=1S/C31H30FN3O5SSi/c1-20-10-11-26-27(28(20)32)29-24(31(36)40-26)18-25(34(29)19-39-16-17-42(2,3)4)22-12-14-33-30-23(22)13-15-35(30)41(37,38)21-8-6-5-7-9-21/h5-15,18H,16-17,19H2,1-4H3
• InChIKey: PRMFZEOCMRCUJW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 96.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	6.76
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]-9-fluoro-8-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]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165391758) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-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]-9-fluoro-8-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]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is Cc1ccc2oc(=O)c3cc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3c2c1F.

What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The InChIKey is PRMFZEOCMRCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5SSi/c1-20-10-11-26-27(28(20)32)29-24(31(36)40-26)18-25(34(29)19-39-16-17-42(2,3)4)22-12-14-33-30-23(22)13-15-35(30)41(37,38)21-8-6-5-7-9-21/h5-15,18H,16-17,19H2,1-4H3.

What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 603.75 g/mol, XLogP of 6.76, 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]-9-fluoro-8-methyl-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165391758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).