1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide

C107H111F5N12O21 — CID 161090844

About 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide

1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide (PubChem CID 161090844) has the molecular formula C107H111F5N12O21 and a molecular weight of 1996.12 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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide
• PubChem CID: 161090844
• Molecular Formula: C107H111F5N12O21
• Molecular Weight: 1996.12 g/mol
• Exact Mass: 1994.79
• IUPAC Name: 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide
• SMILES: CC(C)[C@@H](CO)NC(=O)c1ccc2n[nH]c(CCc3ccc(F)cc3)c2c1OCCO.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCO.O=C(NC1CC1)c1ccc2n[nH]c(CCc3ccc(F)cc3)c2c1OCCO.O=C(O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCO
• InChI: InChI=1S/C25H27FN2O6.C23H28FN3O4.C21H22FN3O3.C20H19FN2O4.C18H15FN2O4/c1-5-32-23(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;1-14(2)20(13-29)25-23(30)17-8-10-19-21(22(17)31-12-11-28)18(26-27-19)9-5-15-3-6-16(24)7-4-15;22-14-4-1-13(2-5-14)3-9-17-19-18(25-24-17)10-8-16(20(19)28-12-11-26)21(27)23-15-6-7-15;1-2-26-20(25)15-8-10-17-18(19(15)27-12-11-24)16(22-23-17)9-5-13-3-6-14(21)7-4-13;19-12-4-1-11(2-5-12)3-7-14-16-15(21-20-14)8-6-13(18(23)24)17(16)25-10-9-22/h6-13,29H,5,14-15H2,1-4H3;3-4,6-8,10,14,20,28-29H,5,9,11-13H2,1-2H3,(H,25,30)(H,26,27);1-2,4-5,8,10,15,26H,3,6-7,9,11-12H2,(H,23,27)(H,24,25);3-10,24H,2,11-12H2,1H3,(H,22,23);1-8,22H,9-10H2,(H,20,21)(H,23,24)/b12-8+;;;9-5+;7-3+/t;20-;;;/m.1.../s1
• InChIKey: UHDQUATULIFLFY-CIKUGMDKSA-N
• XLogP: 16.39
• TPSA: 474.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.12
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide?

The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide (CID 161090844) is 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide.

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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide?

The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide is CC(C)[C@@H](CO)NC(=O)c1ccc2n[nH]c(CCc3ccc(F)cc3)c2c1OCCO.CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCO.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCO.O=C(NC1CC1)c1ccc2n[nH]c(CCc3ccc(F)cc3)c2c1OCCO.O=C(O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCO.

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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide?

The InChIKey is UHDQUATULIFLFY-CIKUGMDKSA-N. The full InChI is InChI=1S/C25H27FN2O6.C23H28FN3O4.C21H22FN3O3.C20H19FN2O4.C18H15FN2O4/c1-5-32-23(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;1-14(2)20(13-29)25-23(30)17-8-10-19-21(22(17)31-12-11-28)18(26-27-19)9-5-15-3-6-16(24)7-4-15;22-14-4-1-13(2-5-14)3-9-17-19-18(25-24-17)10-8-16(20(19)28-12-11-26)21(27)23-15-6-7-15;1-2-26-20(25)15-8-10-17-18(19(15)27-12-11-24)16(22-23-17)9-5-13-3-6-14(21)7-4-13;19-12-4-1-11(2-5-12)3-7-14-16-15(21-20-14)8-6-13(18(23)24)17(16)25-10-9-22/h6-13,29H,5,14-15H2,1-4H3;3-4,6-8,10,14,20,28-29H,5,9,11-13H2,1-2H3,(H,25,30)(H,26,27);1-2,4-5,8,10,15,26H,3,6-7,9,11-12H2,(H,23,27)(H,24,25);3-10,24H,2,11-12H2,1H3,(H,22,23);1-8,22H,9-10H2,(H,20,21)(H,23,24)/b12-8+;;;9-5+;7-3+/t;20-;;;/m.1.../s1.

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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide?

1-O-tert-butyl 5-O-ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)indazole-1,5-dicarboxylate;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide has a molecular weight of 1996.12 g/mol, XLogP of 16.39, 38 rotatable bonds, 13 hydrogen bond donors, and 26 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;N-cyclopropyl-3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxamide;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylate;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-2H-indazole-5-carboxylic acid;3-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 161090844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).