4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate

C89H88BrF4N11O17 — CID 158275647

IUPAC4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCBr.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCC(N)=O.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCN1CCOCC1.NC(=O)CCOc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C25H26BrFN2O5.C24H26FN3O4.C21H20FN3O4.C19H16FN3O4/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-26)19(12-8-16-6-9-17(27)10-7-16)28-29(20)24(31)34-25(2,3)4;1-2-31-24(29)19-8-10-21-22(23(19)32-16-13-28-11-14-30-15-12-28)20(26-27-21)9-5-17-3-6-18(25)7-4-17;1-2-28-21(27)15-8-10-17-19(20(15)29-12-11-18(23)26)16(24-25-17)9-5-13-3-6-14(22)7-4-13;20-12-4-1-11(2-5-12)3-7-14-17-15(23-22-14)8-6-13(19(25)26)18(17)27-10-9-16(21)24/h6-13H,5,14-15H2,1-4H3;3-10H,2,11-16H2,1H3,(H,26,27);3-10H,2,11-12H2,1H3,(H2,23,26)(H,24,25);1-8H,9-10H2,(H2,21,24)(H,22,23)(H,25,26)/b12-8+;2*9-5+;7-3+
InChIKeyGJONQENUXBNEQK-PZLXZHBDSA-N
MW1739.64 g/mol
LogP15.97
Rot. Bonds30

About 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate

4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate (PubChem CID 158275647) has the molecular formula C89H88BrF4N11O17 and a molecular weight of 1739.64 g/mol. Its IUPAC name is 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate.

Molecular Properties

Compound Name4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate
PubChem CID158275647
Molecular FormulaC89H88BrF4N11O17
Molecular Weight1739.64 g/mol
Exact Mass1737.55
IUPAC Name4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCBr.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCC(N)=O.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCN1CCOCC1.NC(=O)CCOc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C25H26BrFN2O5.C24H26FN3O4.C21H20FN3O4.C19H16FN3O4/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-26)19(12-8-16-6-9-17(27)10-7-16)28-29(20)24(31)34-25(2,3)4;1-2-31-24(29)19-8-10-21-22(23(19)32-16-13-28-11-14-30-15-12-28)20(26-27-21)9-5-17-3-6-18(25)7-4-17;1-2-28-21(27)15-8-10-17-19(20(15)29-12-11-18(23)26)16(24-25-17)9-5-13-3-6-14(22)7-4-13;20-12-4-1-11(2-5-12)3-7-14-17-15(23-22-14)8-6-13(19(25)26)18(17)27-10-9-16(21)24/h6-13H,5,14-15H2,1-4H3;3-10H,2,11-16H2,1H3,(H,26,27);3-10H,2,11-12H2,1H3,(H2,23,26)(H,24,25);1-8H,9-10H2,(H2,21,24)(H,22,23)(H,25,26)/b12-8+;2*9-5+;7-3+
InChIKeyGJONQENUXBNEQK-PZLXZHBDSA-N
XLogP15.97
TPSA381.93 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001739.64
LogP ≤ 515.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate?
The IUPAC name of 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate (CID 158275647) is 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate.
What is the SMILES notation for 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate?
The canonical SMILES for 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate is CCOC(=O)c1ccc2c(c(/C=C/c3ccc(F)cc3)nn2C(=O)OC(C)(C)C)c1OCCBr.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCC(N)=O.CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(F)cc3)c2c1OCCN1CCOCC1.NC(=O)CCOc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate?
The InChIKey is GJONQENUXBNEQK-PZLXZHBDSA-N. The full InChI is InChI=1S/C25H26BrFN2O5.C24H26FN3O4.C21H20FN3O4.C19H16FN3O4/c1-5-32-23(30)18-11-13-20-21(22(18)33-15-14-26)19(12-8-16-6-9-17(27)10-7-16)28-29(20)24(31)34-25(2,3)4;1-2-31-24(29)19-8-10-21-22(23(19)32-16-13-28-11-14-30-15-12-28)20(26-27-21)9-5-17-3-6-18(25)7-4-17;1-2-28-21(27)15-8-10-17-19(20(15)29-12-11-18(23)26)16(24-25-17)9-5-13-3-6-14(22)7-4-13;20-12-4-1-11(2-5-12)3-7-14-17-15(23-22-14)8-6-13(19(25)26)18(17)27-10-9-16(21)24/h6-13H,5,14-15H2,1-4H3;3-10H,2,11-16H2,1H3,(H,26,27);3-10H,2,11-12H2,1H3,(H2,23,26)(H,24,25);1-8H,9-10H2,(H2,21,24)(H,22,23)(H,25,26)/b12-8+;2*9-5+;7-3+.
What are the key properties of 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate?
4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate has a molecular weight of 1739.64 g/mol, XLogP of 15.97, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylic acid;1-O-tert-butyl 5-O-ethyl 4-(2-bromoethoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]indazole-1,5-dicarboxylate;ethyl 4-(3-amino-3-oxopropoxy)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazole-5-carboxylate;ethyl 3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-morpholin-4-ylethoxy)-2H-indazole-5-carboxylate is sourced from PubChem (CID 158275647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).