3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid

C18H15FN2O3 — CID 59797335

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C
InChIInChI=1S/C18H15FN2O3/c1-21-15-9-7-13(18(22)23)17(24-2)16(15)14(20-21)8-6-11-4-3-5-12(19)10-11/h3-10H,1-2H3,(H,22,23)/b8-6+
InChIKeyBSYCCQGGCRQKTA-SOFGYWHQSA-N
MW326.33 g/mol
LogP3.59
Rot. Bonds4

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid

3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid (PubChem CID 59797335) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid
PubChem CID59797335
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C
InChIInChI=1S/C18H15FN2O3/c1-21-15-9-7-13(18(22)23)17(24-2)16(15)14(20-21)8-6-11-4-3-5-12(19)10-11/h3-10H,1-2H3,(H,22,23)/b8-6+
InChIKeyBSYCCQGGCRQKTA-SOFGYWHQSA-N
XLogP3.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid (CID 59797335) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid is COc1c(C(=O)O)ccc2c1c(/C=C/c1cccc(F)c1)nn2C.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid?
The InChIKey is BSYCCQGGCRQKTA-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-21-15-9-7-13(18(22)23)17(24-2)16(15)14(20-21)8-6-11-4-3-5-12(19)10-11/h3-10H,1-2H3,(H,22,23)/b8-6+.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid?
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-methylindazole-5-carboxylic acid is sourced from PubChem (CID 59797335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).