6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate

C28H33BrN4O4 — CID 156503225

IUPAC6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)nn(C3CCCCO3)c2c1.Cc1nn(C2CCCCO2)c2cc(Br)ccc12
InChIInChI=1S/C15H18N2O3.C13H15BrN2O/c1-10-12-7-6-11(15(18)19-2)9-13(12)17(16-10)14-5-3-4-8-20-14;1-9-11-6-5-10(14)8-12(11)16(15-9)13-4-2-3-7-17-13/h6-7,9,14H,3-5,8H2,1-2H3;5-6,8,13H,2-4,7H2,1H3
InChIKeyOYCDGEVSBNXDSC-UHFFFAOYSA-N
MW569.50 g/mol
LogP6.64
Rot. Bonds3

About 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate

6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate (PubChem CID 156503225) has the molecular formula C28H33BrN4O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate.

Molecular Properties

Compound Name6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate
PubChem CID156503225
Molecular FormulaC28H33BrN4O4
Molecular Weight569.50 g/mol
Exact Mass568.17
IUPAC Name6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)nn(C3CCCCO3)c2c1.Cc1nn(C2CCCCO2)c2cc(Br)ccc12
InChIInChI=1S/C15H18N2O3.C13H15BrN2O/c1-10-12-7-6-11(15(18)19-2)9-13(12)17(16-10)14-5-3-4-8-20-14;1-9-11-6-5-10(14)8-12(11)16(15-9)13-4-2-3-7-17-13/h6-7,9,14H,3-5,8H2,1-2H3;5-6,8,13H,2-4,7H2,1H3
InChIKeyOYCDGEVSBNXDSC-UHFFFAOYSA-N
XLogP6.64
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate?
The IUPAC name of 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate (CID 156503225) is 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate.
What is the SMILES notation for 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate?
The canonical SMILES for 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate is COC(=O)c1ccc2c(C)nn(C3CCCCO3)c2c1.Cc1nn(C2CCCCO2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate?
The InChIKey is OYCDGEVSBNXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C13H15BrN2O/c1-10-12-7-6-11(15(18)19-2)9-13(12)17(16-10)14-5-3-4-8-20-14;1-9-11-6-5-10(14)8-12(11)16(15-9)13-4-2-3-7-17-13/h6-7,9,14H,3-5,8H2,1-2H3;5-6,8,13H,2-4,7H2,1H3.
What are the key properties of 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate?
6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate has a molecular weight of 569.50 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-1-(oxan-2-yl)indazole;methyl 3-methyl-1-(oxan-2-yl)indazole-6-carboxylate is sourced from PubChem (CID 156503225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).