methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

C44H46BBrF6N4O6 — CID 167643401

IUPACmethyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1nc2cccc(Br)c2c1C(=O)OC.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)OC
InChIInChI=1S/C19H17F3N2O2.C14H18BF3O2.C11H11BrN2O2/c1-3-24-17(18(25)26-2)16-13(5-4-6-15(16)23-24)11-12-7-9-14(10-8-12)19(20,21)22;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-3-14-10(11(15)16-2)9-7(12)5-4-6-8(9)13-14/h4-10H,3,11H2,1-2H3;5-8H,9H2,1-4H3;4-6H,3H2,1-2H3
InChIKeyPMMDBPKIHXCQOG-UHFFFAOYSA-N
MW931.58 g/mol
LogP10.94
Rot. Bonds8

About methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 167643401) has the molecular formula C44H46BBrF6N4O6 and a molecular weight of 931.58 g/mol. Its IUPAC name is methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID167643401
Molecular FormulaC44H46BBrF6N4O6
Molecular Weight931.58 g/mol
Exact Mass930.26
IUPAC Namemethyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1nc2cccc(Br)c2c1C(=O)OC.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)OC
InChIInChI=1S/C19H17F3N2O2.C14H18BF3O2.C11H11BrN2O2/c1-3-24-17(18(25)26-2)16-13(5-4-6-15(16)23-24)11-12-7-9-14(10-8-12)19(20,21)22;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-3-14-10(11(15)16-2)9-7(12)5-4-6-8(9)13-14/h4-10H,3,11H2,1-2H3;5-8H,9H2,1-4H3;4-6H,3H2,1-2H3
InChIKeyPMMDBPKIHXCQOG-UHFFFAOYSA-N
XLogP10.94
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.58
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 167643401) is methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1nc2cccc(Br)c2c1C(=O)OC.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is PMMDBPKIHXCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2.C14H18BF3O2.C11H11BrN2O2/c1-3-24-17(18(25)26-2)16-13(5-4-6-15(16)23-24)11-12-7-9-14(10-8-12)19(20,21)22;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-3-14-10(11(15)16-2)9-7(12)5-4-6-8(9)13-14/h4-10H,3,11H2,1-2H3;5-8H,9H2,1-4H3;4-6H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 931.58 g/mol, XLogP of 10.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-ethylindazole-3-carboxylate;methyl 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 167643401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).