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

C18H14N2O5 — CID 68933123

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H14N2O5/c1-23-17-11(18(21)22)4-6-13-16(17)12(19-20-13)5-2-10-3-7-14-15(8-10)25-9-24-14/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYKHQWWNDOAQSNZ-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.17
Rot. Bonds4

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

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (PubChem CID 68933123) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
PubChem CID68933123
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H14N2O5/c1-23-17-11(18(21)22)4-6-13-16(17)12(19-20-13)5-2-10-3-7-14-15(8-10)25-9-24-14/h2-8H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyYKHQWWNDOAQSNZ-UHFFFAOYSA-N
XLogP3.17
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid (CID 68933123) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
The InChIKey is YKHQWWNDOAQSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-23-17-11(18(21)22)4-6-13-16(17)12(19-20-13)5-2-10-3-7-14-15(8-10)25-9-24-14/h2-8H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid?
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 68933123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).