4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

C28H34BrFN2O2Si — CID 91112726

About 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91112726) has the molecular formula C28H34BrFN2O2Si and a molecular weight of 557.58 g/mol. Its IUPAC name is 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

• Compound Name: 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
• PubChem CID: 91112726
• Molecular Formula: C28H34BrFN2O2Si
• Molecular Weight: 557.58 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
• SMILES: CC(C)[Si](Oc1c2nccc(CBr)c2cc2cn(Cc3ccc(F)cc3)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C28H34BrFN2O2Si/c1-17(2)35(18(3)4,19(5)6)34-27-25-22(13-24-21(14-29)11-12-31-26(24)27)16-32(28(25)33)15-20-7-9-23(30)10-8-20/h7-13,16-19,33H,14-15H2,1-6H3
• InChIKey: KVHVTEFZVNASBV-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 47.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (CID 91112726) is 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

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

The canonical SMILES for 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is CC(C)[Si](Oc1c2nccc(CBr)c2cc2cn(Cc3ccc(F)cc3)c(O)c12)(C(C)C)C(C)C.

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

The InChIKey is KVHVTEFZVNASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrFN2O2Si/c1-17(2)35(18(3)4,19(5)6)34-27-25-22(13-24-21(14-29)11-12-31-26(24)27)16-32(28(25)33)15-20-7-9-23(30)10-8-20/h7-13,16-19,33H,14-15H2,1-6H3.

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

4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 557.58 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91112726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).