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

C32H30F3N3O5SSi — CID 165391842

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165391842) has the molecular formula C32H30F3N3O5SSi and a molecular weight of 653.76 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165391842
• Molecular Formula: C32H30F3N3O5SSi
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.16
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: Cc1cc(C(F)(F)F)c2c(c1)oc(=O)c1cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n(COCC[Si](C)(C)C)c12
• InChI: InChI=1S/C32H30F3N3O5SSi/c1-20-16-25(32(33,34)35)28-27(17-20)43-31(39)24-18-26(37(29(24)28)19-42-14-15-45(2,3)4)22-10-12-36-30-23(22)11-13-38(30)44(40,41)21-8-6-5-7-9-21/h5-13,16-18H,14-15,19H2,1-4H3
• InChIKey: JSOWELOJBNQCDL-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 96.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	7.64
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]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165391842) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-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]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is Cc1cc(C(F)(F)F)c2c(c1)oc(=O)c1cc(-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]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The InChIKey is JSOWELOJBNQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O5SSi/c1-20-16-25(32(33,34)35)28-27(17-20)43-31(39)24-18-26(37(29(24)28)19-42-14-15-45(2,3)4)22-10-12-36-30-23(22)11-13-38(30)44(40,41)21-8-6-5-7-9-21/h5-13,16-18H,14-15,19H2,1-4H3.

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 653.76 g/mol, XLogP of 7.64, 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]-7-methyl-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165391842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).