[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride

C89H100Cl4F6N9O22P2S+ — CID 159287496

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride (PubChem CID 159287496) has the molecular formula C89H100Cl4F6N9O22P2S+ and a molecular weight of 1997.63 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride
• PubChem CID: 159287496
• Molecular Formula: C89H100Cl4F6N9O22P2S+
• Molecular Weight: 1997.63 g/mol
• Exact Mass: 1994.48
• IUPAC Name: [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(O)cc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCO[P+](O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)OCC.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H13ClF2N2O.C12H11NO4.C12H19O6PS.ClH/c1-4-41-43(39,42-5-2)17-40-21-9-10-25-22(12-21)23(18(3)36)15-34(25)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-13(31)18-11-29(20-6-5-16(32)8-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-7(14)10-5-13(6-12(16)17)11-3-2-8(15)4-9(10)11;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;/h6-10,12,15,20,26,39H,4-5,11,13-14,16-17H2,1-3H3;2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);1-3,8,10,16H,4-6H2,(H,17,18);2-5,15H,6H2,1H3,(H,16,17);6-9H,4-5,10H2,1-3H3;1H/p+1/t20-,26+;15-,21+;8-,10+;;;/m111.../s1
• InChIKey: JUEYFYMODQMVKM-CZECAOGWSA-O
• XLogP: 15.43
• TPSA: 410.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1997.63
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?

The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride (CID 159287496) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride.

What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?

The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(O)cc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCO[P+](O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)OCC.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?

The InChIKey is JUEYFYMODQMVKM-CZECAOGWSA-O. The full InChI is InChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H13ClF2N2O.C12H11NO4.C12H19O6PS.ClH/c1-4-41-43(39,42-5-2)17-40-21-9-10-25-22(12-21)23(18(3)36)15-34(25)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-13(31)18-11-29(20-6-5-16(32)8-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-7(14)10-5-13(6-12(16)17)11-3-2-8(15)4-9(10)11;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;/h6-10,12,15,20,26,39H,4-5,11,13-14,16-17H2,1-3H3;2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);1-3,8,10,16H,4-6H2,(H,17,18);2-5,15H,6H2,1H3,(H,16,17);6-9H,4-5,10H2,1-3H3;1H/p+1/t20-,26+;15-,21+;8-,10+;;;/m111.../s1.

What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride has a molecular weight of 1997.63 g/mol, XLogP of 15.43, 33 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-diethoxy-hydroxyphosphanium;2-(3-acetyl-5-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride is sourced from PubChem (CID 159287496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).