1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate

C96H100F4N8O21 — CID 157409705

About 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate

1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate (PubChem CID 157409705) has the molecular formula C96H100F4N8O21 and a molecular weight of 1777.88 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate
• PubChem CID: 157409705
• Molecular Formula: C96H100F4N8O21
• Molecular Weight: 1777.88 g/mol
• Exact Mass: 1776.69
• IUPAC Name: 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1O.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCOC1CCCCO1.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1O
• InChI: InChI=1S/C30H35FN2O7.C25H27FN2O6.C23H23FN2O5.C18H15FN2O3/c1-5-36-28(34)22-14-16-24-26(27(22)39-19-18-38-25-8-6-7-17-37-25)23(15-11-20-9-12-21(31)13-10-20)32-33(24)29(35)40-30(2,3)4;1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-29)19(12-8-16-6-9-17(26)10-7-16)27-28(20)24(31)34-25(2,3)4;1-5-30-21(28)16-11-13-18-19(20(16)27)17(12-8-14-6-9-15(24)10-7-14)25-26(18)22(29)31-23(2,3)4;1-2-24-18(23)13-8-10-15-16(17(13)22)14(20-21-15)9-5-11-3-6-12(19)7-4-11/h9-16,25H,5-8,17-19H2,1-4H3;6-13,29H,5,14-15H2,1-4H3;6-13,27H,5H2,1-4H3;3-10,22H,2H2,1H3,(H,20,21)/b15-11+;2*12-8+;9-5+
• InChIKey: BODBKHRDBSZVMA-AKAJBVQGSA-N
• XLogP: 19.67
• TPSA: 363.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.88
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate (CID 157409705) is 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate is CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1O.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCOC1CCCCO1.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1O.

What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate?

The InChIKey is BODBKHRDBSZVMA-AKAJBVQGSA-N. The full InChI is InChI=1S/C30H35FN2O7.C25H27FN2O6.C23H23FN2O5.C18H15FN2O3/c1-5-36-28(34)22-14-16-24-26(27(22)39-19-18-38-25-8-6-7-17-37-25)23(15-11-20-9-12-21(31)13-10-20)32-33(24)29(35)40-30(2,3)4;1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-29)19(12-8-16-6-9-17(26)10-7-16)27-28(20)24(31)34-25(2,3)4;1-5-30-21(28)16-11-13-18-19(20(16)27)17(12-8-14-6-9-15(24)10-7-14)25-26(18)22(29)31-23(2,3)4;1-2-24-18(23)13-8-10-15-16(17(13)22)14(20-21-15)9-5-11-3-6-12(19)7-4-11/h9-16,25H,5-8,17-19H2,1-4H3;6-13,29H,5,14-15H2,1-4H3;6-13,27H,5H2,1-4H3;3-10,22H,2H2,1H3,(H,20,21)/b15-11+;2*12-8+;9-5+.

What are the key properties of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate?

1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate has a molecular weight of 1777.88 g/mol, XLogP of 19.67, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxyindazole-1,5-dicarboxylate;1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-[2-(oxan-2-yloxy)ethoxy]indazole-1,5-dicarboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxylate is sourced from PubChem (CID 157409705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).