methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate

C41H41BrN4O6 — CID 157070927

IUPACmethane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate
SMILESC.C#CC(C)(C)O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#CC(C)(C)O)c2)c2ccccc12
InChIInChI=1S/C20H18N2O3.C15H11BrN2O2.C5H8O.CH4/c1-20(2,24)12-11-14-7-6-8-15(13-14)22-17-10-5-4-9-16(17)18(21-22)19(23)25-3;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-4-5(2,3)6;/h4-10,13,24H,1-3H3;2-9H,1H3;1,6H,2-3H3;1H4
InChIKeyACKOQGLNNMGWON-UHFFFAOYSA-N
MW765.70 g/mol
LogP7.54
Rot. Bonds4

About methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate

methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate (PubChem CID 157070927) has the molecular formula C41H41BrN4O6 and a molecular weight of 765.70 g/mol. Its IUPAC name is methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate
PubChem CID157070927
Molecular FormulaC41H41BrN4O6
Molecular Weight765.70 g/mol
Exact Mass764.22
IUPAC Namemethane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate
SMILESC.C#CC(C)(C)O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#CC(C)(C)O)c2)c2ccccc12
InChIInChI=1S/C20H18N2O3.C15H11BrN2O2.C5H8O.CH4/c1-20(2,24)12-11-14-7-6-8-15(13-14)22-17-10-5-4-9-16(17)18(21-22)19(23)25-3;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-4-5(2,3)6;/h4-10,13,24H,1-3H3;2-9H,1H3;1,6H,2-3H3;1H4
InChIKeyACKOQGLNNMGWON-UHFFFAOYSA-N
XLogP7.54
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.70
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate?
The IUPAC name of methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate (CID 157070927) is methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate.
What is the SMILES notation for methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate?
The canonical SMILES for methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate is C.C#CC(C)(C)O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#CC(C)(C)O)c2)c2ccccc12.
What is the InChIKey of methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate?
The InChIKey is ACKOQGLNNMGWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3.C15H11BrN2O2.C5H8O.CH4/c1-20(2,24)12-11-14-7-6-8-15(13-14)22-17-10-5-4-9-16(17)18(21-22)19(23)25-3;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-4-5(2,3)6;/h4-10,13,24H,1-3H3;2-9H,1H3;1,6H,2-3H3;1H4.
What are the key properties of methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate?
methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate has a molecular weight of 765.70 g/mol, XLogP of 7.54, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-(3-bromophenyl)indazole-3-carboxylate;2-methylbut-3-yn-2-ol;methyl 1-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]indazole-3-carboxylate is sourced from PubChem (CID 157070927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).