methyl 6-bromo-1-cyclopentylindazole-4-carboxylate

C14H15BrN2O2 — CID 67468180

IUPACmethyl 6-bromo-1-cyclopentylindazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1cnn2C1CCCC1
InChIInChI=1S/C14H15BrN2O2/c1-19-14(18)11-6-9(15)7-13-12(11)8-16-17(13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyWDIOILXQEARMBV-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.70
Rot. Bonds2

About methyl 6-bromo-1-cyclopentylindazole-4-carboxylate

methyl 6-bromo-1-cyclopentylindazole-4-carboxylate (PubChem CID 67468180) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 6-bromo-1-cyclopentylindazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1-cyclopentylindazole-4-carboxylate
PubChem CID67468180
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Namemethyl 6-bromo-1-cyclopentylindazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1cnn2C1CCCC1
InChIInChI=1S/C14H15BrN2O2/c1-19-14(18)11-6-9(15)7-13-12(11)8-16-17(13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3
InChIKeyWDIOILXQEARMBV-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1-cyclopentylindazole-4-carboxylate?
The IUPAC name of methyl 6-bromo-1-cyclopentylindazole-4-carboxylate (CID 67468180) is methyl 6-bromo-1-cyclopentylindazole-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-1-cyclopentylindazole-4-carboxylate?
The canonical SMILES for methyl 6-bromo-1-cyclopentylindazole-4-carboxylate is COC(=O)c1cc(Br)cc2c1cnn2C1CCCC1.
What is the InChIKey of methyl 6-bromo-1-cyclopentylindazole-4-carboxylate?
The InChIKey is WDIOILXQEARMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-19-14(18)11-6-9(15)7-13-12(11)8-16-17(13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3.
What are the key properties of methyl 6-bromo-1-cyclopentylindazole-4-carboxylate?
methyl 6-bromo-1-cyclopentylindazole-4-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1-cyclopentylindazole-4-carboxylate is sourced from PubChem (CID 67468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).