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

C30H36ClF2N3O3Si — CID 90700425

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

2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide (PubChem CID 90700425) has the molecular formula C30H36ClF2N3O3Si and a molecular weight of 588.17 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide
• PubChem CID: 90700425
• Molecular Formula: C30H36ClF2N3O3Si
• Molecular Weight: 588.17 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide
• SMILES: CC(C)[Si](Oc1c2ncc(Cc3cc(Cl)c(F)cc3F)cc2c(CC(N)=O)c2cn(C)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C30H36ClF2N3O3Si/c1-15(2)40(16(3)4,17(5)6)39-29-27-22(14-36(7)30(27)38)20(11-26(34)37)21-9-18(13-35-28(21)29)8-19-10-23(31)25(33)12-24(19)32/h9-10,12-17,38H,8,11H2,1-7H3,(H2,34,37)
• InChIKey: HNRJLKCRWPAHDT-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.17
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide (CID 90700425) is 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide.

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

The canonical SMILES for 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide is CC(C)[Si](Oc1c2ncc(Cc3cc(Cl)c(F)cc3F)cc2c(CC(N)=O)c2cn(C)c(O)c12)(C(C)C)C(C)C.

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

The InChIKey is HNRJLKCRWPAHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N3O3Si/c1-15(2)40(16(3)4,17(5)6)39-29-27-22(14-36(7)30(27)38)20(11-26(34)37)21-9-18(13-35-28(21)29)8-19-10-23(31)25(33)12-24(19)32/h9-10,12-17,38H,8,11H2,1-7H3,(H2,34,37).

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

2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide has a molecular weight of 588.17 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-8-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]acetamide is sourced from PubChem (CID 90700425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).