(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid

C91H89ClF9N8O18P3 — CID 158591301

About (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid

(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid (PubChem CID 158591301) has the molecular formula C91H89ClF9N8O18P3 and a molecular weight of 1882.11 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
• PubChem CID: 158591301
• Molecular Formula: C91H89ClF9N8O18P3
• Molecular Weight: 1882.11 g/mol
• Exact Mass: 1880.51
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(Oc3ccccc3)Oc3ccccc3)ccc12.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(C)c1F.Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(P(=O)(O)O)cc32)c1F
• InChI: InChI=1S/C37H32ClF2N2O6P.C29H34F2N3O6P.C25H23F5N3O6P/c1-24(43)31-22-41(23-36(45)42-21-26(39)19-34(42)35(44)18-15-25-9-8-14-32(38)37(25)40)33-20-29(16-17-30(31)33)49(46,47-27-10-4-2-5-11-27)48-28-12-6-3-7-13-28;1-5-39-41(38,40-6-2)22-10-11-25-23(13-22)24(19(4)35)16-33(25)17-27(36)34-15-21(30)12-26(34)29(37)32-14-20-9-7-8-18(3)28(20)31;1-13-3-2-4-14(22(13)27)9-31-24(36)20-7-15(26)10-33(20)21(34)12-32-11-18(23(35)25(28,29)30)17-6-5-16(8-19(17)32)40(37,38)39/h2-14,16-17,20,22,26,34H,15,18-19,21,23H2,1H3;7-11,13,16,21,26H,5-6,12,14-15,17H2,1-4H3,(H,32,37);2-6,8,11,15,20H,7,9-10,12H2,1H3,(H,31,36)(H2,37,38,39)/t26-,34+;21-,26+;15-,20+/m111/s1
• InChIKey: HULZXNPKDLPJTK-QNGSSVLGSA-N
• XLogP: 15.08
• TPSA: 330.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.11
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid (CID 158591301) is (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(Oc3ccccc3)Oc3ccccc3)ccc12.CCOP(=O)(OCC)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(C)c1F.Cc1cccc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccc(P(=O)(O)O)cc32)c1F.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid?

The InChIKey is HULZXNPKDLPJTK-QNGSSVLGSA-N. The full InChI is InChI=1S/C37H32ClF2N2O6P.C29H34F2N3O6P.C25H23F5N3O6P/c1-24(43)31-22-41(23-36(45)42-21-26(39)19-34(42)35(44)18-15-25-9-8-14-32(38)37(25)40)33-20-29(16-17-30(31)33)49(46,47-27-10-4-2-5-11-27)48-28-12-6-3-7-13-28;1-5-39-41(38,40-6-2)22-10-11-25-23(13-22)24(19(4)35)16-33(25)17-27(36)34-15-21(30)12-26(34)29(37)32-14-20-9-7-8-18(3)28(20)31;1-13-3-2-4-14(22(13)27)9-31-24(36)20-7-15(26)10-33(20)21(34)12-32-11-18(23(35)25(28,29)30)17-6-5-16(8-19(17)32)40(37,38)39/h2-14,16-17,20,22,26,34H,15,18-19,21,23H2,1H3;7-11,13,16,21,26H,5-6,12,14-15,17H2,1-4H3,(H,32,37);2-6,8,11,15,20H,7,9-10,12H2,1H3,(H,31,36)(H2,37,38,39)/t26-,34+;21-,26+;15-,20+/m111/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid?

(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid has a molecular weight of 1882.11 g/mol, XLogP of 15.08, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid is sourced from PubChem (CID 158591301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).