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

C32H30F3N3O6SSi — CID 165392015

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (PubChem CID 165392015) has the molecular formula C32H30F3N3O6SSi and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methoxy-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-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• PubChem CID: 165392015
• Molecular Formula: C32H30F3N3O6SSi
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.16
• IUPAC Name: 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one
• SMILES: COc1cc(C(F)(F)F)c2c(c1)oc(=O)c1cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n(COCC[Si](C)(C)C)c12
• InChI: InChI=1S/C32H30F3N3O6SSi/c1-42-20-16-25(32(33,34)35)28-27(17-20)44-31(39)24-18-26(37(29(24)28)19-43-14-15-46(2,3)4)22-10-12-36-30-23(22)11-13-38(30)45(40,41)21-8-6-5-7-9-21/h5-13,16-18H,14-15,19H2,1-4H3
• InChIKey: APTOAGCQUSHQPE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 105.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	7.34
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]-7-methoxy-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-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one (CID 165392015) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methoxy-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-methoxy-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-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is COc1cc(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-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

The InChIKey is APTOAGCQUSHQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O6SSi/c1-42-20-16-25(32(33,34)35)28-27(17-20)44-31(39)24-18-26(37(29(24)28)19-43-14-15-46(2,3)4)22-10-12-36-30-23(22)11-13-38(30)45(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-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one?

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-7-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one has a molecular weight of 669.75 g/mol, XLogP of 7.34, 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]-7-methoxy-9-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165392015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).