3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide

C24H24N4O4S — CID 66860181

IUPAC3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)nn3C)c2c1
InChIInChI=1S/C24H24N4O4S/c1-16-5-9-20(10-6-16)33(30,31)26-23(29)12-11-21-17(2)25-27(3)24(21)28-14-13-18-7-8-19(32-4)15-22(18)28/h5-15H,1-4H3,(H,26,29)
InChIKeyVWKLJZHMSOMQDI-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.51
Rot. Bonds6

About 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide

3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66860181) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66860181
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)nn3C)c2c1
InChIInChI=1S/C24H24N4O4S/c1-16-5-9-20(10-6-16)33(30,31)26-23(29)12-11-21-17(2)25-27(3)24(21)28-14-13-18-7-8-19(32-4)15-22(18)28/h5-15H,1-4H3,(H,26,29)
InChIKeyVWKLJZHMSOMQDI-UHFFFAOYSA-N
XLogP3.51
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide (CID 66860181) is 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide is COc1ccc2ccn(-c3c(C=CC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)nn3C)c2c1.
What is the InChIKey of 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is VWKLJZHMSOMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-5-9-20(10-6-16)33(30,31)26-23(29)12-11-21-17(2)25-27(3)24(21)28-14-13-18-7-8-19(32-4)15-22(18)28/h5-15H,1-4H3,(H,26,29).
What are the key properties of 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide?
3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 464.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66860181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).