1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium

C83H85BrCl3F9N6O18P3+ — CID 159295677

About 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium

1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium (PubChem CID 159295677) has the molecular formula C83H85BrCl3F9N6O18P3+ and a molecular weight of 1904.78 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium
• PubChem CID: 159295677
• Molecular Formula: C83H85BrCl3F9N6O18P3+
• Molecular Weight: 1904.78 g/mol
• Exact Mass: 1901.32
• IUPAC Name: 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(Br)c(F)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)c(F)cc12.CCOP(=O)(OCC)c1cc2c(cc1F)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F.CCO[P+](=O)OCC
• InChI: InChI=1S/C29H31ClF3N2O6P.C25H21BrClF3N2O3.C25H23ClF3N2O6P.C4H10O3P/c1-4-40-42(39,41-5-2)27-13-24-20(12-23(27)32)21(17(3)36)15-34(24)16-28(38)35-14-19(31)11-25(35)26(37)10-9-18-7-6-8-22(30)29(18)33;1-13(33)17-11-31(21-9-18(26)20(29)8-16(17)21)12-24(35)32-10-15(28)7-22(32)23(34)6-5-14-3-2-4-19(27)25(14)30;1-13(32)17-11-30(20-9-23(38(35,36)37)19(28)8-16(17)20)12-24(34)31-10-15(27)7-21(31)22(33)6-5-14-3-2-4-18(26)25(14)29;1-3-6-8(5)7-4-2/h6-8,12-13,15,19,25H,4-5,9-11,14,16H2,1-3H3;2-4,8-9,11,15,22H,5-7,10,12H2,1H3;2-4,8-9,11,15,21H,5-7,10,12H2,1H3,(H2,35,36,37);3-4H2,1-2H3/q;;;+1/t19-,25+;15-,22+;15-,21+;/m111./s1
• InChIKey: GIMLVQPOVVWVPW-UPGIUONCSA-N
• XLogP: 16.92
• TPSA: 306.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.78
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	2
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 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium?

The IUPAC name of 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium (CID 159295677) is 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium.

What is the SMILES notation for 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium?

The canonical SMILES for 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(Br)c(F)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)c(F)cc12.CCOP(=O)(OCC)c1cc2c(cc1F)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F.CCO[P+](=O)OCC.

What is the InChIKey of 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium?

The InChIKey is GIMLVQPOVVWVPW-UPGIUONCSA-N. The full InChI is InChI=1S/C29H31ClF3N2O6P.C25H21BrClF3N2O3.C25H23ClF3N2O6P.C4H10O3P/c1-4-40-42(39,41-5-2)27-13-24-20(12-23(27)32)21(17(3)36)15-34(24)16-28(38)35-14-19(31)11-25(35)26(37)10-9-18-7-6-8-22(30)29(18)33;1-13(33)17-11-31(21-9-18(26)20(29)8-16(17)21)12-24(35)32-10-15(28)7-22(32)23(34)6-5-14-3-2-4-19(27)25(14)30;1-13(32)17-11-30(20-9-23(38(35,36)37)19(28)8-16(17)20)12-24(34)31-10-15(27)7-21(31)22(33)6-5-14-3-2-4-18(26)25(14)29;1-3-6-8(5)7-4-2/h6-8,12-13,15,19,25H,4-5,9-11,14,16H2,1-3H3;2-4,8-9,11,15,22H,5-7,10,12H2,1H3;2-4,8-9,11,15,21H,5-7,10,12H2,1H3,(H2,35,36,37);3-4H2,1-2H3/q;;;+1/t19-,25+;15-,22+;15-,21+;/m111./s1.

What are the key properties of 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium?

1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium has a molecular weight of 1904.78 g/mol, XLogP of 16.92, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-(3-acetyl-6-bromo-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindol-6-yl]phosphonic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;diethoxy(oxo)phosphanium is sourced from PubChem (CID 159295677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).