3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

C19H16N2O5 — CID 69286889

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C19H16N2O5/c1-24-18-12(19(22)23)4-6-14-17(18)13(20-21-14)5-2-11-3-7-15-16(10-11)26-9-8-25-15/h2-7,10H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyFXUFSAPZKJILKE-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.21
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 69286889) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
PubChem CID69286889
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12
InChIInChI=1S/C19H16N2O5/c1-24-18-12(19(22)23)4-6-14-17(18)13(20-21-14)5-2-11-3-7-15-16(10-11)26-9-8-25-15/h2-7,10H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyFXUFSAPZKJILKE-UHFFFAOYSA-N
XLogP3.21
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (CID 69286889) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCCO4)c12.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The InChIKey is FXUFSAPZKJILKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-24-18-12(19(22)23)4-6-14-17(18)13(20-21-14)5-2-11-3-7-15-16(10-11)26-9-8-25-15/h2-7,10H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 69286889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).