7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid

C17H12N2O5S — CID 67067779

IUPAC7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid
SMILESCOc1c(C(=O)C#Cc2ccccc2)ccc2cnn(S(=O)(=O)O)c12
InChIInChI=1S/C17H12N2O5S/c1-24-17-14(15(20)10-7-12-5-3-2-4-6-12)9-8-13-11-18-19(16(13)17)25(21,22)23/h2-6,8-9,11H,1H3,(H,21,22,23)
InChIKeyCUHAFECWSSDYSX-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.93
Rot. Bonds3

About 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid

7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid (PubChem CID 67067779) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid.

Molecular Properties

Compound Name7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid
PubChem CID67067779
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid
SMILESCOc1c(C(=O)C#Cc2ccccc2)ccc2cnn(S(=O)(=O)O)c12
InChIInChI=1S/C17H12N2O5S/c1-24-17-14(15(20)10-7-12-5-3-2-4-6-12)9-8-13-11-18-19(16(13)17)25(21,22)23/h2-6,8-9,11H,1H3,(H,21,22,23)
InChIKeyCUHAFECWSSDYSX-UHFFFAOYSA-N
XLogP1.93
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67067766
7-methoxy-1-methylindazole-6-carboxylic acid
CID 117109695
1-(6-methoxy-3-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67015597
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-(4-methoxynaphthalen-1-yl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11523431
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067740
1-naphthalen-1-yl-3-phenylprop-2-yn-1-ol;1-naphthalen-1-yl-3-phenylprop-2-yn-1-one
CID 164951391
(7-methoxy-1-methylindazol-6-yl)carbamic acid
CID 174225914

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid?
The IUPAC name of 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid (CID 67067779) is 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid.
What is the SMILES notation for 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid?
The canonical SMILES for 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid is COc1c(C(=O)C#Cc2ccccc2)ccc2cnn(S(=O)(=O)O)c12.
What is the InChIKey of 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid?
The InChIKey is CUHAFECWSSDYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5S/c1-24-17-14(15(20)10-7-12-5-3-2-4-6-12)9-8-13-11-18-19(16(13)17)25(21,22)23/h2-6,8-9,11H,1H3,(H,21,22,23).
What are the key properties of 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid?
7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid has a molecular weight of 356.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid is sourced from PubChem (CID 67067779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).