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

C31H30FN3O6SSi — CID 165391741

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165391741) has the molecular formula C31H30FN3O6SSi and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methoxy-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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165391741
• Molecular Formula: C31H30FN3O6SSi
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: COc1ccc2oc(=O)c3cc(-c4ccnc5c4ccn5S(=O)(=O)c4ccccc4)n(COCC[Si](C)(C)C)c3c2c1F
• InChI: InChI=1S/C31H30FN3O6SSi/c1-39-26-11-10-25-27(28(26)32)29-23(31(36)41-25)18-24(34(29)19-40-16-17-43(2,3)4)21-12-14-33-30-22(21)13-15-35(30)42(37,38)20-8-6-5-7-9-20/h5-15,18H,16-17,19H2,1-4H3
• InChIKey: VBAJIVPHPLPPQC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 105.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165391741) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methoxy-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-methoxy-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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is COc1ccc2oc(=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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The InChIKey is VBAJIVPHPLPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6SSi/c1-39-26-11-10-25-27(28(26)32)29-23(31(36)41-25)18-24(34(29)19-40-16-17-43(2,3)4)21-12-14-33-30-22(21)13-15-35(30)42(37,38)20-8-6-5-7-9-20/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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-9-fluoro-8-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 619.75 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxy-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165391741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).