[3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid

C36H32ClF2N4O7P — CID 157245598

About [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (PubChem CID 157245598) has the molecular formula C36H32ClF2N4O7P and a molecular weight of 737.10 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
• PubChem CID: 157245598
• Molecular Formula: C36H32ClF2N4O7P
• Molecular Weight: 737.10 g/mol
• Exact Mass: 736.17
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H32ClF2N4O7P/c1-20(44)29-17-42(31-13-34(50-19-51(47,48)49)27(12-28(29)31)23-14-40-21(2)41-15-23)18-35(46)43-16-24(38)11-32(43)33(45)10-22-6-5-8-26(36(22)39)25-7-3-4-9-30(25)37/h3-9,12-15,17,24,32H,10-11,16,18-19H2,1-2H3,(H2,47,48,49)/t24-,32+/m1/s1
• InChIKey: BXNNWGASWFTIJE-QNLPTKCRSA-N
• XLogP: 6.33
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.10
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (CID 157245598) is [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?

The InChIKey is BXNNWGASWFTIJE-QNLPTKCRSA-N. The full InChI is InChI=1S/C36H32ClF2N4O7P/c1-20(44)29-17-42(31-13-34(50-19-51(47,48)49)27(12-28(29)31)23-14-40-21(2)41-15-23)18-35(46)43-16-24(38)11-32(43)33(45)10-22-6-5-8-26(36(22)39)25-7-3-4-9-30(25)37/h3-9,12-15,17,24,32H,10-11,16,18-19H2,1-2H3,(H2,47,48,49)/t24-,32+/m1/s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?

[3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid has a molecular weight of 737.10 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 157245598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).