1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid

C79H69BrCl3F15N6O15P2 — CID 161309402

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

1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid (PubChem CID 161309402) has the molecular formula C79H69BrCl3F15N6O15P2 and a molecular weight of 1875.63 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
• PubChem CID: 161309402
• Molecular Formula: C79H69BrCl3F15N6O15P2
• Molecular Weight: 1875.63 g/mol
• Exact Mass: 1872.23
• IUPAC Name: 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
• SMILES: CCOP(=O)(OCC)c1ccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(Br)cc21.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(P(=O)(O)O)cc21
• InChI: InChI=1S/C29H29ClF5N2O6P.C25H19BrClF5N2O3.C25H21ClF5N2O6P/c1-3-42-44(41,43-4-2)19-9-10-20-21(28(40)29(33,34)35)15-36(23(20)13-19)16-26(39)37-14-18(31)12-24(37)25(38)11-8-17-6-5-7-22(30)27(17)32;26-14-5-6-16-17(24(37)25(30,31)32)11-33(19(16)8-14)12-22(36)34-10-15(28)9-20(34)21(35)7-4-13-2-1-3-18(27)23(13)29;26-18-3-1-2-13(23(18)28)4-7-21(34)20-8-14(27)10-33(20)22(35)12-32-11-17(24(36)25(29,30)31)16-6-5-15(9-19(16)32)40(37,38)39/h5-7,9-10,13,15,18,24H,3-4,8,11-12,14,16H2,1-2H3;1-3,5-6,8,11,15,20H,4,7,9-10,12H2;1-3,5-6,9,11,14,20H,4,7-8,10,12H2,(H2,37,38,39)/t18-,24+;15-,20+;14-,20+/m111/s1
• InChIKey: VIRKFZCXJQIGIR-ULSSFUSPSA-N
• XLogP: 16.42
• TPSA: 271.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.63
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid?

The IUPAC name of 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid (CID 161309402) is 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid.

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

The canonical SMILES for 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid is CCOP(=O)(OCC)c1ccc2c(C(=O)C(F)(F)F)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(Br)cc21.O=C(CCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(P(=O)(O)O)cc21.

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

The InChIKey is VIRKFZCXJQIGIR-ULSSFUSPSA-N. The full InChI is InChI=1S/C29H29ClF5N2O6P.C25H19BrClF5N2O3.C25H21ClF5N2O6P/c1-3-42-44(41,43-4-2)19-9-10-20-21(28(40)29(33,34)35)15-36(23(20)13-19)16-26(39)37-14-18(31)12-24(37)25(38)11-8-17-6-5-7-22(30)27(17)32;26-14-5-6-16-17(24(37)25(30,31)32)11-33(19(16)8-14)12-22(36)34-10-15(28)9-20(34)21(35)7-4-13-2-1-3-18(27)23(13)29;26-18-3-1-2-13(23(18)28)4-7-21(34)20-8-14(27)10-33(20)22(35)12-32-11-17(24(36)25(29,30)31)16-6-5-15(9-19(16)32)40(37,38)39/h5-7,9-10,13,15,18,24H,3-4,8,11-12,14,16H2,1-2H3;1-3,5-6,8,11,15,20H,4,7,9-10,12H2;1-3,5-6,9,11,14,20H,4,7-8,10,12H2,(H2,37,38,39)/t18-,24+;15-,20+;14-,20+/m111/s1.

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

1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid has a molecular weight of 1875.63 g/mol, XLogP of 16.42, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[6-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;3-(3-chloro-2-fluorophenyl)-1-[(2S,4R)-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]propan-1-one;[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid is sourced from PubChem (CID 161309402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).