tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane

C55H70BBrCl2N6O12 — CID 164964410

About tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane

tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane (PubChem CID 164964410) has the molecular formula C55H70BBrCl2N6O12 and a molecular weight of 1168.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane
• PubChem CID: 164964410
• Molecular Formula: C55H70BBrCl2N6O12
• Molecular Weight: 1168.82 g/mol
• Exact Mass: 1166.37
• IUPAC Name: tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C27H32ClN3O5.C21H28BrN3O4.C6H6BClO3.CH4/c1-27(2,3)36-26(33)30-10-9-19(16-30)35-24-14-18(17-7-8-23(32)21(28)12-17)13-22-20(24)15-29-31(22)25-6-4-5-11-34-25;1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19;8-5-3-4(7(10)11)1-2-6(5)9;/h7-8,12-15,19,25,32H,4-6,9-11,16H2,1-3H3;10-12,15,19H,4-9,13H2,1-3H3;1-3,9-11H;1H4/t19-,25?;15-,19?;;/m00../s1
• InChIKey: CGWZVPVPSKBELG-SQFCWZHVSA-N
• XLogP: 11.40
• TPSA: 212.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.82
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane?

The IUPAC name of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane (CID 164964410) is tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane.

What is the SMILES notation for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane?

The canonical SMILES for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane is C.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(Cl)c1.

What is the InChIKey of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane?

The InChIKey is CGWZVPVPSKBELG-SQFCWZHVSA-N. The full InChI is InChI=1S/C27H32ClN3O5.C21H28BrN3O4.C6H6BClO3.CH4/c1-27(2,3)36-26(33)30-10-9-19(16-30)35-24-14-18(17-7-8-23(32)21(28)12-17)13-22-20(24)15-29-31(22)25-6-4-5-11-34-25;1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19;8-5-3-4(7(10)11)1-2-6(5)9;/h7-8,12-15,19,25,32H,4-6,9-11,16H2,1-3H3;10-12,15,19H,4-9,13H2,1-3H3;1-3,9-11H;1H4/t19-,25?;15-,19?;;/m00../s1.

What are the key properties of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane?

tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane has a molecular weight of 1168.82 g/mol, XLogP of 11.40, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;(3-chloro-4-hydroxyphenyl)boronic acid;methane is sourced from PubChem (CID 164964410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).