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

C30H36FN3O2Si — CID 90926544

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

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetonitrile (PubChem CID 90926544) has the molecular formula C30H36FN3O2Si and a molecular weight of 517.72 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]acetonitrile.

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]acetonitrile
• PubChem CID: 90926544
• Molecular Formula: C30H36FN3O2Si
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetonitrile
• SMILES: CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(CC#N)c2cn(C)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C30H36FN3O2Si/c1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,15-20,35H,12,14H2,1-7H3
• InChIKey: MTAJZADQFVFRAG-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]acetonitrile?

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]acetonitrile (CID 90926544) is 2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetonitrile.

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]acetonitrile?

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]acetonitrile is CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(CC#N)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]acetonitrile?

The InChIKey is MTAJZADQFVFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2Si/c1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,15-20,35H,12,14H2,1-7H3.

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]acetonitrile?

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetonitrile has a molecular weight of 517.72 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]acetonitrile is sourced from PubChem (CID 90926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).