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

C30H27ClFN3O5SSi — CID 165391845

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165391845) has the molecular formula C30H27ClFN3O5SSi and a molecular weight of 624.17 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-chloro-8-fluoro-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-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165391845
• Molecular Formula: C30H27ClFN3O5SSi
• Molecular Weight: 624.17 g/mol
• Exact Mass: 623.11
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc2c(=O)oc3ccc(F)c(Cl)c3c21
• InChI: InChI=1S/C30H27ClFN3O5SSi/c1-42(2,3)16-15-39-18-34-24(17-22-28(34)26-25(40-30(22)36)10-9-23(32)27(26)31)20-11-13-33-29-21(20)12-14-35(29)41(37,38)19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3
• InChIKey: TVSAJTXGXCGARQ-UHFFFAOYSA-N
• XLogP: 7.11
• 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	624.17
LogP ≤ 5	7.11
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-chloro-8-fluoro-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-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165391845) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-chloro-8-fluoro-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-chloro-8-fluoro-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-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is C[Si](C)(C)CCOCn1c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc2c(=O)oc3ccc(F)c(Cl)c3c21.

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

The InChIKey is TVSAJTXGXCGARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O5SSi/c1-42(2,3)16-15-39-18-34-24(17-22-28(34)26-25(40-30(22)36)10-9-23(32)27(26)31)20-11-13-33-29-21(20)12-14-35(29)41(37,38)19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3.

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 624.17 g/mol, XLogP of 7.11, 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-chloro-8-fluoro-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165391845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).