[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid

C27H29ClF2N3O6P — CID 130318490

About [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid

[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid (PubChem CID 130318490) has the molecular formula C27H29ClF2N3O6P and a molecular weight of 595.97 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid
• PubChem CID: 130318490
• Molecular Formula: C27H29ClF2N3O6P
• Molecular Weight: 595.97 g/mol
• Exact Mass: 595.15
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12
• InChI: InChI=1S/C27H29ClF2N3O6P/c1-15(19-5-4-6-22(28)26(19)30)31-27(36)24-9-17(29)11-33(24)25(35)13-32-12-21(16(2)34)20-8-7-18(10-23(20)32)39-14-40(3,37)38/h4-8,10,12,15,17,24H,9,11,13-14H2,1-3H3,(H,31,36)(H,37,38)/t15-,17-,24+/m1/s1
• InChIKey: QZMSKTGJWVNRBP-NZEOALSQSA-N
• XLogP: 4.69
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.97
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid (CID 130318490) is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid?

The InChIKey is QZMSKTGJWVNRBP-NZEOALSQSA-N. The full InChI is InChI=1S/C27H29ClF2N3O6P/c1-15(19-5-4-6-22(28)26(19)30)31-27(36)24-9-17(29)11-33(24)25(35)13-32-12-21(16(2)34)20-8-7-18(10-23(20)32)39-14-40(3,37)38/h4-8,10,12,15,17,24H,9,11,13-14H2,1-3H3,(H,31,36)(H,37,38)/t15-,17-,24+/m1/s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid?

[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid has a molecular weight of 595.97 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid is sourced from PubChem (CID 130318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).