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

C17H13FN2O3 — CID 59796984

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12
InChIInChI=1S/C17H13FN2O3/c1-23-16-12(17(21)22)6-8-14-15(16)13(19-20-14)7-5-10-3-2-4-11(18)9-10/h2-9H,1H3,(H,19,20)(H,21,22)/b7-5+
InChIKeyYATBITXCERMKJO-FNORWQNLSA-N
MW312.30 g/mol
LogP3.58
Rot. Bonds4

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

3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 59796984) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
PubChem CID59796984
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12
InChIInChI=1S/C17H13FN2O3/c1-23-16-12(17(21)22)6-8-14-15(16)13(19-20-14)7-5-10-3-2-4-11(18)9-10/h2-9H,1H3,(H,19,20)(H,21,22)/b7-5+
InChIKeyYATBITXCERMKJO-FNORWQNLSA-N
XLogP3.58
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (CID 59796984) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The InChIKey is YATBITXCERMKJO-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-16-12(17(21)22)6-8-14-15(16)13(19-20-14)7-5-10-3-2-4-11(18)9-10/h2-9H,1H3,(H,19,20)(H,21,22)/b7-5+.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 59796984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).