tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate

C28H33BrN4O7 — CID 158397860

IUPACtert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
SMILESCOc1ccc2c(C=O)nn(C(=O)OC(C)(C)C)c2c1.COc1ccc2c(CBr)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C14H17BrN2O3.C14H16N2O4/c1-14(2,3)20-13(18)17-12-7-9(19-4)5-6-10(12)11(8-15)16-17;1-14(2,3)20-13(18)16-12-7-9(19-4)5-6-10(12)11(8-17)15-16/h5-7H,8H2,1-4H3;5-8H,1-4H3
InChIKeyGXSSFFMMQPIVSK-UHFFFAOYSA-N
MW617.50 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate

tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate (PubChem CID 158397860) has the molecular formula C28H33BrN4O7 and a molecular weight of 617.50 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
PubChem CID158397860
Molecular FormulaC28H33BrN4O7
Molecular Weight617.50 g/mol
Exact Mass616.15
IUPAC Nametert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
SMILESCOc1ccc2c(C=O)nn(C(=O)OC(C)(C)C)c2c1.COc1ccc2c(CBr)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C14H17BrN2O3.C14H16N2O4/c1-14(2,3)20-13(18)17-12-7-9(19-4)5-6-10(12)11(8-15)16-17;1-14(2,3)20-13(18)16-12-7-9(19-4)5-6-10(12)11(8-17)15-16/h5-7H,8H2,1-4H3;5-8H,1-4H3
InChIKeyGXSSFFMMQPIVSK-UHFFFAOYSA-N
XLogP6.36
TPSA123.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-6-methoxyindazole-1-carboxylic acid
CID 87139772
tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
1-hexyl-6-methoxyindazole-3-carbaldehyde
CID 142896051
1-cyclopropyl-6-methoxyindazole-3-carbaldehyde
CID 77230772
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-hydroxyindazole-1-carboxylate
CID 135929578
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate
CID 70660042
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate (CID 158397860) is tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate is COc1ccc2c(C=O)nn(C(=O)OC(C)(C)C)c2c1.COc1ccc2c(CBr)nn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate?
The InChIKey is GXSSFFMMQPIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3.C14H16N2O4/c1-14(2,3)20-13(18)17-12-7-9(19-4)5-6-10(12)11(8-15)16-17;1-14(2,3)20-13(18)16-12-7-9(19-4)5-6-10(12)11(8-17)15-16/h5-7H,8H2,1-4H3;5-8H,1-4H3.
What are the key properties of tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate?
tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate has a molecular weight of 617.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate is sourced from PubChem (CID 158397860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).