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

C19H16N2O5 — CID 68927007

IUPACmethyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c2c1OC
InChIInChI=1S/C19H16N2O5/c1-23-18-12(19(22)24-2)5-7-14-17(18)13(20-21-14)6-3-11-4-8-15-16(9-11)26-10-25-15/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJNZDSVVCHBEMKR-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.26
Rot. Bonds4

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

methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate (PubChem CID 68927007) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate
PubChem CID68927007
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c2c1OC
InChIInChI=1S/C19H16N2O5/c1-23-18-12(19(22)24-2)5-7-14-17(18)13(20-21-14)6-3-11-4-8-15-16(9-11)26-10-25-15/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyJNZDSVVCHBEMKR-UHFFFAOYSA-N
XLogP3.26
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137631322
(6-methoxy-1H-indazol-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 16110538
N-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630316
3-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630341
(E)-1-(4-aminophenyl)-3-(3-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)prop-2-en-1-one
CID 117935682
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2H-indazole-5-carboxamide
CID 118959923
3-(3,4-dimethoxyphenyl)-1H-indazole-5-carboxamide
CID 22479847
N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide
CID 135567433
ethyl 3-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indazole-5-carboxylate
CID 135029757
3-(3-Fluoro-phenyl)-6-methoxy-1H-indazole-5-carboxylic Acid
CID 22260956
3-(3-fluorophenyl)-4-methoxy-1H-indazole-5-carboxylic acid
CID 22260957
3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
CID 59796984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate (CID 68927007) is methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate is COC(=O)c1ccc2[nH]nc(C=Cc3ccc4c(c3)OCO4)c2c1OC.
What is the InChIKey of methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate?
The InChIKey is JNZDSVVCHBEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-23-18-12(19(22)24-2)5-7-14-17(18)13(20-21-14)6-3-11-4-8-15-16(9-11)26-10-25-15/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate?
methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-1H-indazole-5-carboxylate is sourced from PubChem (CID 68927007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).