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

C17H15N3O3 — CID 135987971

IUPAC3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(N)cc3)c12
InChIInChI=1S/C17H15N3O3/c1-23-16-12(17(21)22)7-9-14-15(16)13(19-20-14)8-4-10-2-5-11(18)6-3-10/h2-9H,18H2,1H3,(H,19,20)(H,21,22)/b8-4+
InChIKeyAOWAYPKIFJDBLZ-XBXARRHUSA-N
MW309.33 g/mol
LogP3.02
Rot. Bonds4

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

3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid (PubChem CID 135987971) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
PubChem CID135987971
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(N)cc3)c12
InChIInChI=1S/C17H15N3O3/c1-23-16-12(17(21)22)7-9-14-15(16)13(19-20-14)8-4-10-2-5-11(18)6-3-10/h2-9H,18H2,1H3,(H,19,20)(H,21,22)/b8-4+
InChIKeyAOWAYPKIFJDBLZ-XBXARRHUSA-N
XLogP3.02
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid (CID 135987971) is 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2n[nH]c(/C=C/c3ccc(N)cc3)c12.
What is the InChIKey of 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The InChIKey is AOWAYPKIFJDBLZ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-16-12(17(21)22)7-9-14-15(16)13(19-20-14)8-4-10-2-5-11(18)6-3-10/h2-9H,18H2,1H3,(H,19,20)(H,21,22)/b8-4+.
What are the key properties of 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid is sourced from PubChem (CID 135987971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).