[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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid

C106H103Cl2F5N13O21P3 — CID 157245596

IUPAC[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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
SMILESCC(=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.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(C)n2)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12.CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC
InChIInChI=1S/C40H40ClF2N4O7P.C36H32ClF2N4O7P.C30H31FN5O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41;1-20(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;1-17-5-4-6-22(34-17)8-28(38)27-7-21(31)13-36(27)30(39)15-35-14-25(18(2)37)24-9-23(20-11-32-19(3)33-12-20)29(10-26(24)35)43-16-44(40,41)42/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3;3-9,12-15,17,24,32H,10-11,16,18-19H2,1-2H3,(H2,47,48,49);4-6,9-12,14,21,27H,7-8,13,15-16H2,1-3H3,(H2,40,41,42)/t28-,36+;24-,32+;21-,27+/m111/s1
InChIKeyAVSKGJMZEYBZMR-DBKRNCODSA-N
MW2153.88 g/mol
LogP18.33
Rot. Bonds36

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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (PubChem CID 157245596) has the molecular formula C106H103Cl2F5N13O21P3 and a molecular weight of 2153.88 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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
PubChem CID157245596
Molecular FormulaC106H103Cl2F5N13O21P3
Molecular Weight2153.88 g/mol
Exact Mass2151.59
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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid
SMILESCC(=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.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(C)n2)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12.CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC
InChIInChI=1S/C40H40ClF2N4O7P.C36H32ClF2N4O7P.C30H31FN5O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41;1-20(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;1-17-5-4-6-22(34-17)8-28(38)27-7-21(31)13-36(27)30(39)15-35-14-25(18(2)37)24-9-23(20-11-32-19(3)33-12-20)29(10-26(24)35)43-16-44(40,41)42/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3;3-9,12-15,17,24,32H,10-11,16,18-19H2,1-2H3,(H2,47,48,49);4-6,9-12,14,21,27H,7-8,13,15-16H2,1-3H3,(H2,40,41,42)/t28-,36+;24-,32+;21-,27+/m111/s1
InChIKeyAVSKGJMZEYBZMR-DBKRNCODSA-N
XLogP18.33
TPSA446.65 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002153.88
LogP ≤ 518.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid with MolForge

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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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid (CID 157245596) 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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(C)n2)c2cc(OCP(=O)(O)O)c(-c3cnc(C)nc3)cc12.CCOP(=O)(COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(-c2ccccc2Cl)c1F)OCC.
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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid?
The InChIKey is AVSKGJMZEYBZMR-DBKRNCODSA-N. The full InChI is InChI=1S/C40H40ClF2N4O7P.C36H32ClF2N4O7P.C30H31FN5O7P/c1-5-53-55(51,54-6-2)23-52-38-17-35-32(16-31(38)27-18-44-25(4)45-19-27)33(24(3)48)21-46(35)22-39(50)47-20-28(42)15-36(47)37(49)14-26-10-9-12-30(40(26)43)29-11-7-8-13-34(29)41;1-20(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;1-17-5-4-6-22(34-17)8-28(38)27-7-21(31)13-36(27)30(39)15-35-14-25(18(2)37)24-9-23(20-11-32-19(3)33-12-20)29(10-26(24)35)43-16-44(40,41)42/h7-13,16-19,21,28,36H,5-6,14-15,20,22-23H2,1-4H3;3-9,12-15,17,24,32H,10-11,16,18-19H2,1-2H3,(H2,47,48,49);4-6,9-12,14,21,27H,7-8,13,15-16H2,1-3H3,(H2,40,41,42)/t28-,36+;24-,32+;21-,27+/m111/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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid has a molecular weight of 2153.88 g/mol, XLogP of 18.33, 36 rotatable bonds, 4 hydrogen bond donors, and 27 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;1-[(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[2-(6-methyl-2-pyridinyl)acetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 157245596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).