2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate

C18H15FN2O3 — CID 174470230

IUPAC2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate
SMILESO=COCCc1ccc2[nH]nc(/C=C/c3ccc(F)cc3)c2c1O
InChIInChI=1S/C18H15FN2O3/c19-14-5-1-12(2-6-14)3-7-15-17-16(21-20-15)8-4-13(18(17)23)9-10-24-11-22/h1-8,11,23H,9-10H2,(H,20,21)/b7-3+
InChIKeyPTLWVVXFDWOIMX-XVNBXDOJSA-N
MW326.33 g/mol
LogP3.29
Rot. Bonds6

About 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate

2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate (PubChem CID 174470230) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate.

Molecular Properties

Compound Name2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate
PubChem CID174470230
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate
SMILESO=COCCc1ccc2[nH]nc(/C=C/c3ccc(F)cc3)c2c1O
InChIInChI=1S/C18H15FN2O3/c19-14-5-1-12(2-6-14)3-7-15-17-16(21-20-15)8-4-13(18(17)23)9-10-24-11-22/h1-8,11,23H,9-10H2,(H,20,21)/b7-3+
InChIKeyPTLWVVXFDWOIMX-XVNBXDOJSA-N
XLogP3.29
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate?
The IUPAC name of 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate (CID 174470230) is 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate.
What is the SMILES notation for 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate?
The canonical SMILES for 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate is O=COCCc1ccc2[nH]nc(/C=C/c3ccc(F)cc3)c2c1O.
What is the InChIKey of 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate?
The InChIKey is PTLWVVXFDWOIMX-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-14-5-1-12(2-6-14)3-7-15-17-16(21-20-15)8-4-13(18(17)23)9-10-24-11-22/h1-8,11,23H,9-10H2,(H,20,21)/b7-3+.
What are the key properties of 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate?
2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate has a molecular weight of 326.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-hydroxy-1H-indazol-5-yl]ethyl formate is sourced from PubChem (CID 174470230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).