[3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid

C24H25ClF2N3O8PS — CID 123412955

About [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (PubChem CID 123412955) has the molecular formula C24H25ClF2N3O8PS and a molecular weight of 619.97 g/mol. Its IUPAC name is [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
• PubChem CID: 123412955
• Molecular Formula: C24H25ClF2N3O8PS
• Molecular Weight: 619.97 g/mol
• Exact Mass: 619.08
• IUPAC Name: [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2CNS(=O)(=O)c2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
• InChI: InChI=1S/C24H25ClF2N3O8PS/c1-14(31)19-11-29(21-8-17(5-6-18(19)21)38-13-39(33,34)35)12-23(32)30-10-15(26)7-16(30)9-28-40(36,37)22-4-2-3-20(25)24(22)27/h2-6,8,11,15-16,28H,7,9-10,12-13H2,1H3,(H2,33,34,35)
• InChIKey: LTKFOOVKIQNNSM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.97
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?

The IUPAC name of [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (CID 123412955) is [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.

What is the SMILES notation for [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?

The canonical SMILES for [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid is CC(=O)c1cn(CC(=O)N2CC(F)CC2CNS(=O)(=O)c2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?

The InChIKey is LTKFOOVKIQNNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N3O8PS/c1-14(31)19-11-29(21-8-17(5-6-18(19)21)38-13-39(33,34)35)12-23(32)30-10-15(26)7-16(30)9-28-40(36,37)22-4-2-3-20(25)24(22)27/h2-6,8,11,15-16,28H,7,9-10,12-13H2,1H3,(H2,33,34,35).

What are the key properties of [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?

[3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid has a molecular weight of 619.97 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 123412955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).