(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

C23H21FN4O4S — CID 66858662

IUPAC(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1
InChIInChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30)/b9-6+
InChIKeyBJKYELAKOMWKOB-RMKNXTFCSA-N
MW468.51 g/mol
LogP3.34
Rot. Bonds5

About (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66858662) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66858662
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1
InChIInChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30)/b9-6+
InChIKeyBJKYELAKOMWKOB-RMKNXTFCSA-N
XLogP3.34
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66858662) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is BJKYELAKOMWKOB-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30)/b9-6+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66858662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).