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

C21H15N3O2 — CID 91123646

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESC(=Cc1n[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)
InChIKeyGBBRQLSNSLPPIQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.52
Rot. Bonds3

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

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole (PubChem CID 91123646) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
PubChem CID91123646
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESC(=Cc1n[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)
InChIKeyGBBRQLSNSLPPIQ-UHFFFAOYSA-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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Related Compounds

5-{5-[(2S)-2-amino-3-(2H-1,3-benzodioxol-5-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732418
3-[4-(4-Benzo[1,3]dioxol-5-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5-methoxy-1H-indole
CID 44396410
N'-(1,3-benzodioxol-5-ylmethylene)-3-(1H-indol-3-yl)propanohydrazide
CID 6870794
1,3-Benzodioxole-5-carboxaldehyde, (6-methoxy-2-methyl-4-quinolinyl)hydrazone
CID 24806045
N-[(E)-(4-methoxyphenyl)methyleneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
CID 44418613
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
CID 156734116
5-methoxy-2-[(3-pyridin-4-yl-1H-indazol-5-yl)amino]benzonitrile
CID 166551339
1-[2-(1,3-benzodioxol-5-yl)vinyl]-9H-beta-carboline
CID 5296051
Benzo[1,3]dioxol-5-ylmethyl-[2-(1H-indol-3-YL)-ethyl]-amine hydrobromide
CID 6602636
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
CID 9555482
4-[2-(2H-1,3-Benzodioxol-5-ylmethylidene)hydrazin-1-yl]-7-chloroquinoline
CID 9593585
1-(2,3-dimethoxyphenyl)-2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16191837

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole (CID 91123646) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole is C(=Cc1n[nH]c2cc(-c3ccncc3)ccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The InChIKey is GBBRQLSNSLPPIQ-UHFFFAOYSA-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).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole?
3-[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-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 91123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).