2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide

C31H40FN3O5SSi — CID 90718143

About 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide (PubChem CID 90718143) has the molecular formula C31H40FN3O5SSi and a molecular weight of 613.83 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide
• PubChem CID: 90718143
• Molecular Formula: C31H40FN3O5SSi
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.24
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide
• SMILES: CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(CC(=O)NS(C)(=O)=O)c2cn(C)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C31H40FN3O5SSi/c1-18(2)42(19(3)4,20(5)6)40-30-28-26(17-35(7)31(28)37)24(15-27(36)34-41(8,38)39)25-14-22(16-33-29(25)30)13-21-9-11-23(32)12-10-21/h9-12,14,16-20,37H,13,15H2,1-8H3,(H,34,36)
• InChIKey: HEMSMZSKWJTJRS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide (CID 90718143) is 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide is CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(CC(=O)NS(C)(=O)=O)c2cn(C)c(O)c12)(C(C)C)C(C)C.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?

The InChIKey is HEMSMZSKWJTJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O5SSi/c1-18(2)42(19(3)4,20(5)6)40-30-28-26(17-35(7)31(28)37)24(15-27(36)34-41(8,38)39)25-14-22(16-33-29(25)30)13-21-9-11-23(32)12-10-21/h9-12,14,16-20,37H,13,15H2,1-8H3,(H,34,36).

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide?

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide has a molecular weight of 613.83 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 90718143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).