ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate

C53H57F2N7O7S — CID 171079463

About ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079463) has the molecular formula C53H57F2N7O7S and a molecular weight of 974.14 g/mol. Its IUPAC name is ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate
• PubChem CID: 171079463
• Molecular Formula: C53H57F2N7O7S
• Molecular Weight: 974.14 g/mol
• Exact Mass: 973.40
• IUPAC Name: ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)Cc1cccc(C(C)(CCC(C)(C)CO)c2nc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccccc5)c4C/N=C/C(=N\N)OCc4ccccc4)ccc3F)n(C)n2)c1
• InChI: InChI=1S/C53H57F2N7O7S/c1-7-67-50(64)35(2)27-37-17-14-18-38(28-37)53(5,25-24-52(3,4)34-63)51-58-49(61(6)60-51)42-29-39(21-22-44(42)54)69-48-43(31-57-32-47(59-56)68-33-36-15-10-8-11-16-36)41-23-26-62(46(41)30-45(48)55)70(65,66)40-19-12-9-13-20-40/h8-23,26,28-30,32,35,63H,7,24-25,27,31,33-34,56H2,1-6H3/b57-32+,59-47+
• InChIKey: JAATZXNMUAFLOC-JHBLHCOOSA-N
• XLogP: 9.65
• TPSA: 185.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.14
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate?

The IUPAC name of ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate (CID 171079463) is ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate.

What is the SMILES notation for ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate?

The canonical SMILES for ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCC(C)(C)CO)c2nc(-c3cc(Oc4c(F)cc5c(ccn5S(=O)(=O)c5ccccc5)c4C/N=C/C(=N\N)OCc4ccccc4)ccc3F)n(C)n2)c1.

What is the InChIKey of ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate?

The InChIKey is JAATZXNMUAFLOC-JHBLHCOOSA-N. The full InChI is InChI=1S/C53H57F2N7O7S/c1-7-67-50(64)35(2)27-37-17-14-18-38(28-37)53(5,25-24-52(3,4)34-63)51-58-49(61(6)60-51)42-29-39(21-22-44(42)54)69-48-43(31-57-32-47(59-56)68-33-36-15-10-8-11-16-36)41-23-26-62(46(41)30-45(48)55)70(65,66)40-19-12-9-13-20-40/h8-23,26,28-30,32,35,63H,7,24-25,27,31,33-34,56H2,1-6H3/b57-32+,59-47+.

What are the key properties of ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate?

ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 974.14 g/mol, XLogP of 9.65, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[2-[5-[5-[1-(benzenesulfonyl)-6-fluoro-4-[[[(2E)-2-hydrazinylidene-2-phenylmethoxyethylidene]amino]methyl]indol-5-yl]oxy-2-fluorophenyl]-1-methyl-1,2,4-triazol-3-yl]-6-hydroxy-5,5-dimethylhexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).