[3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C30H36ClFN3O9PSi — CID 123427354

About [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 123427354) has the molecular formula C30H36ClFN3O9PSi and a molecular weight of 696.14 g/mol. Its IUPAC name is [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• PubChem CID: 123427354
• Molecular Formula: C30H36ClFN3O9PSi
• Molecular Weight: 696.14 g/mol
• Exact Mass: 695.16
• IUPAC Name: [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[Si](C)(C)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12
• InChI: InChI=1S/C30H36ClFN3O9PSi/c1-18(2)44-30(39)42-17-43-45(40,41)21-9-10-22-23(19(3)36)13-34(25(22)11-21)14-27(37)35-16-46(4,5)15-26(35)29(38)33-12-20-7-6-8-24(31)28(20)32/h6-11,13,18,26H,12,14-17H2,1-5H3,(H,33,38)(H,40,41)
• InChIKey: HACDDSOFRBWAMT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.14
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The IUPAC name of [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 123427354) is [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

What is the SMILES notation for [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The canonical SMILES for [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2C[Si](C)(C)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The InChIKey is HACDDSOFRBWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN3O9PSi/c1-18(2)44-30(39)42-17-43-45(40,41)21-9-10-22-23(19(3)36)13-34(25(22)11-21)14-27(37)35-16-46(4,5)15-26(35)29(38)33-12-20-7-6-8-24(31)28(20)32/h6-11,13,18,26H,12,14-17H2,1-5H3,(H,33,38)(H,40,41).

What are the key properties of [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

[3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 696.14 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 123427354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).