[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate

C53H51F2N7O6 — CID 171106821

IUPAC[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate
SMILESCCOc1cc(C(=O)N(C)Cc2cc(CN(C)Cc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3cc(OC(C)=O)cc4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C53H51F2N7O6/c1-7-66-48-24-36(15-16-45(48)34-11-9-13-42(54)19-34)52(64)61(5)30-40-18-33(17-37-26-56-58-50(37)40)28-60(4)29-39-23-46(35-12-10-14-43(55)20-35)49(67-8-2)25-47(39)53(65)62(6)31-41-22-44(68-32(3)63)21-38-27-57-59-51(38)41/h9-27H,7-8,28-31H2,1-6H3,(H,56,58)(H,57,59)
InChIKeyKJVMIIHYAZPTSH-UHFFFAOYSA-N
MW920.03 g/mol
LogP9.95
Rot. Bonds17

About [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate

[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate (PubChem CID 171106821) has the molecular formula C53H51F2N7O6 and a molecular weight of 920.03 g/mol. Its IUPAC name is [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate.

Molecular Properties

Compound Name[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate
PubChem CID171106821
Molecular FormulaC53H51F2N7O6
Molecular Weight920.03 g/mol
Exact Mass919.39
IUPAC Name[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate
SMILESCCOc1cc(C(=O)N(C)Cc2cc(CN(C)Cc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3cc(OC(C)=O)cc4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C53H51F2N7O6/c1-7-66-48-24-36(15-16-45(48)34-11-9-13-42(54)19-34)52(64)61(5)30-40-18-33(17-37-26-56-58-50(37)40)28-60(4)29-39-23-46(35-12-10-14-43(55)20-35)49(67-8-2)25-47(39)53(65)62(6)31-41-22-44(68-32(3)63)21-38-27-57-59-51(38)41/h9-27H,7-8,28-31H2,1-6H3,(H,56,58)(H,57,59)
InChIKeyKJVMIIHYAZPTSH-UHFFFAOYSA-N
XLogP9.95
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.03
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate with MolForge

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Related Compounds

N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214090
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide
CID 165385027
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N-methyl-1H-indazole-4-carboxamide
CID 165385069
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
CID 165385076
4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385134
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385141
3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385157
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N,N-dimethyl-1H-indazole-4-carboxamide
CID 165385161
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1H-indazol-7-yl)methyl]benzamide
CID 165385176
3-ethoxy-4-(3-fluorophenyl)-N-[(4-methoxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 165385179
4-(2,6-difluorophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385314
3-ethoxy-4-(2-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385334

Frequently Asked Questions

What is the IUPAC name of [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate?
The IUPAC name of [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate (CID 171106821) is [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate.
What is the SMILES notation for [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate?
The canonical SMILES for [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate is CCOc1cc(C(=O)N(C)Cc2cc(CN(C)Cc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3cc(OC(C)=O)cc4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate?
The InChIKey is KJVMIIHYAZPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51F2N7O6/c1-7-66-48-24-36(15-16-45(48)34-11-9-13-42(54)19-34)52(64)61(5)30-40-18-33(17-37-26-56-58-50(37)40)28-60(4)29-39-23-46(35-12-10-14-43(55)20-35)49(67-8-2)25-47(39)53(65)62(6)31-41-22-44(68-32(3)63)21-38-27-57-59-51(38)41/h9-27H,7-8,28-31H2,1-6H3,(H,56,58)(H,57,59).
What are the key properties of [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate?
[7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate has a molecular weight of 920.03 g/mol, XLogP of 9.95, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[[5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methyl-methylamino]methyl]-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl] acetate is sourced from PubChem (CID 171106821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).