[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

C24H23ClF2N3O7P — CID 123763168

About [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (PubChem CID 123763168) has the molecular formula C24H23ClF2N3O7P and a molecular weight of 569.89 g/mol. Its IUPAC name is [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
• PubChem CID: 123763168
• Molecular Formula: C24H23ClF2N3O7P
• Molecular Weight: 569.89 g/mol
• Exact Mass: 569.09
• IUPAC Name: [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
• SMILES: COC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12
• InChI: InChI=1S/C24H23ClF2N3O7P/c1-37-24(33)17-11-29(19-8-15(38(34,35)36)5-6-16(17)19)12-21(31)30-10-14(26)7-20(30)23(32)28-9-13-3-2-4-18(25)22(13)27/h2-6,8,11,14,20H,7,9-10,12H2,1H3,(H,28,32)(H2,34,35,36)
• InChIKey: GBORWAXFKHXGNI-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 138.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.89
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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 [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The IUPAC name of [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (CID 123763168) is [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.

What is the SMILES notation for [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The canonical SMILES for [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is COC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12.

What is the InChIKey of [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

The InChIKey is GBORWAXFKHXGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N3O7P/c1-37-24(33)17-11-29(19-8-15(38(34,35)36)5-6-16(17)19)12-21(31)30-10-14(26)7-20(30)23(32)28-9-13-3-2-4-18(25)22(13)27/h2-6,8,11,14,20H,7,9-10,12H2,1H3,(H,28,32)(H2,34,35,36).

What are the key properties of [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?

[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid has a molecular weight of 569.89 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is sourced from PubChem (CID 123763168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).