6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate

C53H58Br2F2N6O9S — CID 158330197

About 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate

6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 158330197) has the molecular formula C53H58Br2F2N6O9S and a molecular weight of 1152.95 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate
• PubChem CID: 158330197
• Molecular Formula: C53H58Br2F2N6O9S
• Molecular Weight: 1152.95 g/mol
• Exact Mass: 1150.23
• IUPAC Name: 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate
• SMILES: COc1ccc(C(C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(F)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@H](C)OS(=O)(=O)c3ccc(C)cc3)CC2=O)cc1.Cn1nc2cc(Br)cc(O)c2c1F
• InChI: InChI=1S/C23H25BrFN3O3.C22H27NO5S.C8H6BrFN2O/c1-13(15-5-7-18(30-4)8-6-15)28-12-16(9-21(28)29)14(2)31-20-11-17(24)10-19-22(20)23(25)27(3)26-19;1-15-5-11-21(12-6-15)29(25,26)28-17(3)19-13-22(24)23(14-19)16(2)18-7-9-20(27-4)10-8-18;1-12-8(10)7-5(11-12)2-4(9)3-6(7)13/h5-8,10-11,13-14,16H,9,12H2,1-4H3;5-12,16-17,19H,13-14H2,1-4H3;2-3,13H,1H3/t13?,14-,16-;16-,17-,19+;/m10./s1
• InChIKey: GPXGGKHNGSSQTG-WGICREQMSA-N
• XLogP: 10.75
• TPSA: 167.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.95
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The IUPAC name of 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate (CID 158330197) is 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate.

What is the SMILES notation for 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The canonical SMILES for 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate is COc1ccc(C(C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(F)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@H](C)OS(=O)(=O)c3ccc(C)cc3)CC2=O)cc1.Cn1nc2cc(Br)cc(O)c2c1F.

What is the InChIKey of 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate?

The InChIKey is GPXGGKHNGSSQTG-WGICREQMSA-N. The full InChI is InChI=1S/C23H25BrFN3O3.C22H27NO5S.C8H6BrFN2O/c1-13(15-5-7-18(30-4)8-6-15)28-12-16(9-21(28)29)14(2)31-20-11-17(24)10-19-22(20)23(25)27(3)26-19;1-15-5-11-21(12-6-15)29(25,26)28-17(3)19-13-22(24)23(14-19)16(2)18-7-9-20(27-4)10-8-18;1-12-8(10)7-5(11-12)2-4(9)3-6(7)13/h5-8,10-11,13-14,16H,9,12H2,1-4H3;5-12,16-17,19H,13-14H2,1-4H3;2-3,13H,1H3/t13?,14-,16-;16-,17-,19+;/m10./s1.

What are the key properties of 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate?

6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 1152.95 g/mol, XLogP of 10.75, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-fluoro-2-methylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158330197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).