[3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide

C113H119Cl3F11N8O25P3S — CID 157118286

About [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide

[3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide (PubChem CID 157118286) has the molecular formula C113H119Cl3F11N8O25P3S and a molecular weight of 2429.55 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide
• PubChem CID: 157118286
• Molecular Formula: C113H119Cl3F11N8O25P3S
• Molecular Weight: 2429.55 g/mol
• Exact Mass: 2426.61
• IUPAC Name: [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2ccc(OS(=O)(=O)C(F)(F)F)cc12.CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)C3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC.CCOP(C)(=O)COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)C1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
• InChI: InChI=1S/C30H34ClF2N2O7P.C29H32ClF2N2O6P.C27H28ClF2N2O6P.C27H25F5N2O6S/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-25(18(3)36)15-35(27(22)13-21)16-28(37)23-11-20(32)12-24(23)30(38)34-14-19-7-6-8-26(31)29(19)33;1-4-40-41(3,38)16-39-20-8-9-26-21(12-20)24(17(2)35)14-34(26)15-27(36)22-10-19(31)11-23(22)29(37)33-13-18-6-5-7-25(30)28(18)32;1-15(33)22-12-32(24-10-18(6-7-19(22)24)38-14-39(2,36)37)13-25(34)20-8-17(29)9-21(20)27(35)31-11-16-4-3-5-23(28)26(16)30;1-14-4-3-5-16(25(14)29)11-33-26(37)21-9-17(28)8-20(21)24(36)13-34-12-22(15(2)35)19-10-18(6-7-23(19)34)40-41(38,39)27(30,31)32/h6-10,13,15,20,23-24H,4-5,11-12,14,16-17H2,1-3H3,(H,34,38);5-9,12,14,19,22-23H,4,10-11,13,15-16H2,1-3H3,(H,33,37);3-7,10,12,17,20-21H,8-9,11,13-14H2,1-2H3,(H,31,35)(H,36,37);3-7,10,12,17,20-21H,8-9,11,13H2,1-2H3,(H,33,37)/t20-,23?,24+;19-,22?,23+,41?;2*17-,20?,21+/m0000/s1
• InChIKey: AHQUDXHCKHUVME-DIRMLOJSSA-N
• XLogP: 22.55
• TPSA: 442.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2429.55
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide?

The IUPAC name of [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide (CID 157118286) is [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide.

What is the SMILES notation for [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide?

The canonical SMILES for [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide is CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2ccc(OS(=O)(=O)C(F)(F)F)cc12.CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)C3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC.CCOP(C)(=O)COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)C1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.

What is the InChIKey of [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide?

The InChIKey is AHQUDXHCKHUVME-DIRMLOJSSA-N. The full InChI is InChI=1S/C30H34ClF2N2O7P.C29H32ClF2N2O6P.C27H28ClF2N2O6P.C27H25F5N2O6S/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-25(18(3)36)15-35(27(22)13-21)16-28(37)23-11-20(32)12-24(23)30(38)34-14-19-7-6-8-26(31)29(19)33;1-4-40-41(3,38)16-39-20-8-9-26-21(12-20)24(17(2)35)14-34(26)15-27(36)22-10-19(31)11-23(22)29(37)33-13-18-6-5-7-25(30)28(18)32;1-15(33)22-12-32(24-10-18(6-7-19(22)24)38-14-39(2,36)37)13-25(34)20-8-17(29)9-21(20)27(35)31-11-16-4-3-5-23(28)26(16)30;1-14-4-3-5-16(25(14)29)11-33-26(37)21-9-17(28)8-20(21)24(36)13-34-12-22(15(2)35)19-10-18(6-7-23(19)34)40-41(38,39)27(30,31)32/h6-10,13,15,20,23-24H,4-5,11-12,14,16-17H2,1-3H3,(H,34,38);5-9,12,14,19,22-23H,4,10-11,13,15-16H2,1-3H3,(H,33,37);3-7,10,12,17,20-21H,8-9,11,13-14H2,1-2H3,(H,31,35)(H,36,37);3-7,10,12,17,20-21H,8-9,11,13H2,1-2H3,(H,33,37)/t20-,23?,24+;19-,22?,23+,41?;2*17-,20?,21+/m0000/s1.

What are the key properties of [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide?

[3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide has a molecular weight of 2429.55 g/mol, XLogP of 22.55, 45 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2R,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluorocyclopentyl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2R,4S)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]cyclopentyl]-2-oxoethyl]indol-5-yl] trifluoromethanesulfonate;cis-(1R,4S)-2-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide;cis-(1R,4S)-2-[2-[3-acetyl-5-[[ethoxy(methyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluorocyclopentane-1-carboxamide is sourced from PubChem (CID 157118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).