1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid

C15H18N2O4 — CID 11737836

IUPAC1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)12(18)8-17-11-7-9(21-4)5-6-10(11)13(16-17)14(19)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyIBWXWJKRSCFWSK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.36
Rot. Bonds4

About 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid

1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid (PubChem CID 11737836) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
PubChem CID11737836
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C15H18N2O4/c1-15(2,3)12(18)8-17-11-7-9(21-4)5-6-10(11)13(16-17)14(19)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyIBWXWJKRSCFWSK-UHFFFAOYSA-N
XLogP2.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid (CID 11737836) is 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid is COc1ccc2c(C(=O)O)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid?
The InChIKey is IBWXWJKRSCFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)12(18)8-17-11-7-9(21-4)5-6-10(11)13(16-17)14(19)20/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid?
1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid is sourced from PubChem (CID 11737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).