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

C55H64Br2N6O9S — CID 160866950

About 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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 160866950) has the molecular formula C55H64Br2N6O9S and a molecular weight of 1145.02 g/mol. Its IUPAC name is 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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: 160866950
• Molecular Formula: C55H64Br2N6O9S
• Molecular Weight: 1145.02 g/mol
• Exact Mass: 1142.28
• IUPAC Name: 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@H](C)OS(=O)(=O)c3ccc(C)cc3)CC2=O)cc1.Cc1c2c(O)cc(Br)cc2nn1C
• InChI: InChI=1S/C24H28BrN3O3.C22H27NO5S.C9H9BrN2O/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21;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;1-5-9-7(11-12(5)2)3-6(10)4-8(9)13/h6-9,11-12,14,16,18H,10,13H2,1-5H3;5-12,16-17,19H,13-14H2,1-4H3;3-4,13H,1-2H3/t14-,16+,18+;16-,17-,19+;/m00./s1
• InChIKey: SLFWTJBNFMGKLC-PIKKSEDKSA-N
• XLogP: 11.09
• 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	1145.02
LogP ≤ 5	11.09
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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(1S)-1-[(3R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]ethyl] 4-methylbenzenesulfonate (CID 160866950) is 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@H](C)OS(=O)(=O)c3ccc(C)cc3)CC2=O)cc1.Cc1c2c(O)cc(Br)cc2nn1C.

What is the InChIKey of 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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 SLFWTJBNFMGKLC-PIKKSEDKSA-N. The full InChI is InChI=1S/C24H28BrN3O3.C22H27NO5S.C9H9BrN2O/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21;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;1-5-9-7(11-12(5)2)3-6(10)4-8(9)13/h6-9,11-12,14,16,18H,10,13H2,1-5H3;5-12,16-17,19H,13-14H2,1-4H3;3-4,13H,1-2H3/t14-,16+,18+;16-,17-,19+;/m00./s1.

What are the key properties of 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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 1145.02 g/mol, XLogP of 11.09, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2,3-dimethylindazol-4-ol;(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-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 160866950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).