[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

C28H20FN3O7S — CID 91231165

About [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (PubChem CID 91231165) has the molecular formula C28H20FN3O7S and a molecular weight of 561.55 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
• PubChem CID: 91231165
• Molecular Formula: C28H20FN3O7S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.10
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
• SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12
• InChI: InChI=1S/C28H20FN3O7S/c29-17-9-7-16(8-10-17)14-31-15-21-22(28(31)36)24(33)23-20(6-3-11-30-23)25(21)39-40(37,38)13-12-32-26(34)18-4-1-2-5-19(18)27(32)35/h1-11,15,33,36H,12-14H2
• InChIKey: SHEMRFBTEXLKBB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (CID 91231165) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.

What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12.

What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?

The InChIKey is SHEMRFBTEXLKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O7S/c29-17-9-7-16(8-10-17)14-31-15-21-22(28(31)36)24(33)23-20(6-3-11-30-23)25(21)39-40(37,38)13-12-32-26(34)18-4-1-2-5-19(18)27(32)35/h1-11,15,33,36H,12-14H2.

What are the key properties of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate has a molecular weight of 561.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is sourced from PubChem (CID 91231165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).