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

C26H25FN4O4S — CID 175263246

IUPAC(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
SMILESC=CC(c1ccc(C)cc1O)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C26H25FN4O4S/c1-5-24(21-8-6-16(2)14-23(21)32)36(34,35)29-25(33)11-9-20-17(3)28-30(4)26(20)31-13-12-18-15-19(27)7-10-22(18)31/h5-15,24,32H,1H2,2-4H3,(H,29,33)/b11-9+
InChIKeyPVQKSXSDNZLCKJ-PKNBQFBNSA-N
MW508.58 g/mol
LogP4.21
Rot. Bonds7

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

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (PubChem CID 175263246) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
PubChem CID175263246
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
SMILESC=CC(c1ccc(C)cc1O)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C26H25FN4O4S/c1-5-24(21-8-6-16(2)14-23(21)32)36(34,35)29-25(33)11-9-20-17(3)28-30(4)26(20)31-13-12-18-15-19(27)7-10-22(18)31/h5-15,24,32H,1H2,2-4H3,(H,29,33)/b11-9+
InChIKeyPVQKSXSDNZLCKJ-PKNBQFBNSA-N
XLogP4.21
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[5-(5-fluoro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-hydroxy-4-methylphenyl)sulfonyl]acrylamide
CID 66858662
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
CID 66858665
(2E)-3-[5-(5-fluoro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-methoxy-4-methylphenyl)sulfonyl]acrylamide
CID 66861204
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
CID 66861205
N-[2-[4-amino-3-(6-fluoro-5-hydroxyindol-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylethenesulfonamide
CID 118064027
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263245
(E)-3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859840
3-[5-(5-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859841
(2E)-3-[5-(6-hydroxy-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-(pentylsulfonyl)acrylamide
CID 66860769
3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860771
(2E)-N-[(butylamino)sulfonyl]-3-[5-(6-hydroxy-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]acrylamide
CID 66860944
N-(butylsulfamoyl)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66860945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (CID 175263246) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is C=CC(c1ccc(C)cc1O)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The InChIKey is PVQKSXSDNZLCKJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-5-24(21-8-6-16(2)14-23(21)32)36(34,35)29-25(33)11-9-20-17(3)28-30(4)26(20)31-13-12-18-15-19(27)7-10-22(18)31/h5-15,24,32H,1H2,2-4H3,(H,29,33)/b11-9+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide has a molecular weight of 508.58 g/mol, XLogP of 4.21, 7 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-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is sourced from PubChem (CID 175263246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).