(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C99H122BrN13O14S — CID 158199108

About (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 158199108) has the molecular formula C99H122BrN13O14S and a molecular weight of 1830.11 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• PubChem CID: 158199108
• Molecular Formula: C99H122BrN13O14S
• Molecular Weight: 1830.11 g/mol
• Exact Mass: 1827.81
• IUPAC Name: (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• SMILES: COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cn[nH]c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@@H]5CCOC(C)(C)C5)c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C34H43N5O4.C27H31N5O3.C24H28BrN3O3.C14H20O4S/c1-21(24-8-10-29(41-7)11-9-24)38-19-26(16-32(38)40)23(3)43-31-15-25(14-30-33(31)22(2)37(6)36-30)27-18-35-39(20-27)28-12-13-42-34(4,5)17-28;1-16(19-6-8-23(34-5)9-7-19)32-15-21(12-26(32)33)18(3)35-25-11-20(22-13-28-29-14-22)10-24-27(25)17(2)31(4)30-24;1-14(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;1-11-4-6-13(7-5-11)19(15,16)18-12-8-9-17-14(2,3)10-12/h8-11,14-15,18,20-21,23,26,28H,12-13,16-17,19H2,1-7H3;6-11,13-14,16,18,21H,12,15H2,1-5H3,(H,28,29);6-9,11-12,14,16,18H,10,13H2,1-5H3;4-7,12H,8-10H2,1-3H3/t21-,23+,26+,28+;16-,18+,21+;14-,16+,18+;12-/m0000/s1
• InChIKey: GASDWBBQYPCIID-FJEKINIWSA-N
• XLogP: 18.61
• TPSA: 278.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.11
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 158199108) is (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cn[nH]c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@@H]5CCOC(C)(C)C5)c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1ccc(S(=O)(=O)O[C@H]2CCOC(C)(C)C2)cc1.

What is the InChIKey of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The InChIKey is GASDWBBQYPCIID-FJEKINIWSA-N. The full InChI is InChI=1S/C34H43N5O4.C27H31N5O3.C24H28BrN3O3.C14H20O4S/c1-21(24-8-10-29(41-7)11-9-24)38-19-26(16-32(38)40)23(3)43-31-15-25(14-30-33(31)22(2)37(6)36-30)27-18-35-39(20-27)28-12-13-42-34(4,5)17-28;1-16(19-6-8-23(34-5)9-7-19)32-15-21(12-26(32)33)18(3)35-25-11-20(22-13-28-29-14-22)10-24-27(25)17(2)31(4)30-24;1-14(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;1-11-4-6-13(7-5-11)19(15,16)18-12-8-9-17-14(2,3)10-12/h8-11,14-15,18,20-21,23,26,28H,12-13,16-17,19H2,1-7H3;6-11,13-14,16,18,21H,12,15H2,1-5H3,(H,28,29);6-9,11-12,14,16,18H,10,13H2,1-5H3;4-7,12H,8-10H2,1-3H3/t21-,23+,26+,28+;16-,18+,21+;14-,16+,18+;12-/m0000/s1.

What are the key properties of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 1830.11 g/mol, XLogP of 18.61, 24 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;[(4S)-2,2-dimethyloxan-4-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 158199108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).