tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate

C72H70F3N9O19 — CID 172989162

About tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate

tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate (PubChem CID 172989162) has the molecular formula C72H70F3N9O19 and a molecular weight of 1422.39 g/mol. Its IUPAC name is tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate
• PubChem CID: 172989162
• Molecular Formula: C72H70F3N9O19
• Molecular Weight: 1422.39 g/mol
• Exact Mass: 1421.47
• IUPAC Name: tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate
• SMILES: C#Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCOC)c(F)cc12.COC(=O)c1ccc(/C=N/O)cc1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(C(=O)OC)cc3)no1)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H26FN3O7.C20H16FN3O5.C17H19FN2O4.C9H9NO3/c1-26(2,3)36-25(32)30-20-14-21(35-11-10-33-4)18(27)12-17(20)23(28-30)22-13-19(29-37-22)15-6-8-16(9-7-15)24(31)34-5;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;1-6-13-11-9-12(18)15(23-8-7-22-5)10-14(11)20(19-13)16(21)24-17(2,3)4;1-13-9(11)8-4-2-7(3-5-8)6-10-12/h6-9,12-14H,10-11H2,1-5H3;2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);1,9-10H,7-8H2,2-5H3;2-6,12H,1H3/b;;;10-6+
• InChIKey: LXSYEZRPENEABG-AHCPEIRVSA-N
• XLogP: 13.09
• TPSA: 346.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.39
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate?

The IUPAC name of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate (CID 172989162) is tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate.

What is the SMILES notation for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate?

The canonical SMILES for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate is C#Cc1nn(C(=O)OC(C)(C)C)c2cc(OCCOC)c(F)cc12.COC(=O)c1ccc(/C=N/O)cc1.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(C(=O)OC)cc3)no1)nn2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate?

The InChIKey is LXSYEZRPENEABG-AHCPEIRVSA-N. The full InChI is InChI=1S/C26H26FN3O7.C20H16FN3O5.C17H19FN2O4.C9H9NO3/c1-26(2,3)36-25(32)30-20-14-21(35-11-10-33-4)18(27)12-17(20)23(28-30)22-13-19(29-37-22)15-6-8-16(9-7-15)24(31)34-5;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;1-6-13-11-9-12(18)15(23-8-7-22-5)10-14(11)20(19-13)16(21)24-17(2,3)4;1-13-9(11)8-4-2-7(3-5-8)6-10-12/h6-9,12-14H,10-11H2,1-5H3;2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);1,9-10H,7-8H2,2-5H3;2-6,12H,1H3/b;;;10-6+.

What are the key properties of tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate?

tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate has a molecular weight of 1422.39 g/mol, XLogP of 13.09, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-ethynyl-5-fluoro-6-(2-methoxyethoxy)indazole-1-carboxylate;tert-butyl 5-fluoro-3-[3-(4-methoxycarbonylphenyl)-1,2-oxazol-5-yl]-6-(2-methoxyethoxy)indazole-1-carboxylate;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;methyl 4-[(E)-hydroxyiminomethyl]benzoate is sourced from PubChem (CID 172989162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).