3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole

C21H15N3O2 — CID 22978132

IUPAC3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESC(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O2/c1(14-2-6-20-21(11-14)26-13-25-20)5-18-17-4-3-16(12-19(17)24-23-18)15-7-9-22-10-8-15/h1-12H,13H2,(H,23,24)/b5-1+
InChIKeyGBBRQLSNSLPPIQ-ORCRQEGFSA-N
MW341.37 g/mol
LogP4.52
Rot. Bonds3

About 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole (PubChem CID 22978132) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
PubChem CID22978132
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESC(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O2/c1(14-2-6-20-21(11-14)26-13-25-20)5-18-17-4-3-16(12-19(17)24-23-18)15-7-9-22-10-8-15/h1-12H,13H2,(H,23,24)/b5-1+
InChIKeyGBBRQLSNSLPPIQ-ORCRQEGFSA-N
XLogP4.52
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole (CID 22978132) is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The canonical SMILES for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole is C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The InChIKey is GBBRQLSNSLPPIQ-ORCRQEGFSA-N. The full InChI is InChI=1S/C21H15N3O2/c1(14-2-6-20-21(11-14)26-13-25-20)5-18-17-4-3-16(12-19(17)24-23-18)15-7-9-22-10-8-15/h1-12H,13H2,(H,23,24)/b5-1+.
What are the key properties of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole has a molecular weight of 341.37 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 22978132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).