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

C26H25FN4O4S — CID 175263245

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

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (PubChem CID 175263245) 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-[3-(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-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
• PubChem CID: 175263245
• Molecular Formula: C26H25FN4O4S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.16
• IUPAC Name: (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
• SMILES: Cc1ccc(C=CCS(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1
• InChI: InChI=1S/C26H25FN4O4S/c1-17-6-7-19(24(32)15-17)5-4-14-36(34,35)29-25(33)11-9-22-18(2)28-30(3)26(22)31-13-12-20-16-21(27)8-10-23(20)31/h4-13,15-16,32H,14H2,1-3H3,(H,29,33)/b5-4?,11-9+
• InChIKey: OPFJKGOSIOEEQZ-MSMJHJSDSA-N
• XLogP: 4.00
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(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-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (CID 175263245) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(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-[3-(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-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is Cc1ccc(C=CCS(=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-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?

The InChIKey is OPFJKGOSIOEEQZ-MSMJHJSDSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-17-6-7-19(24(32)15-17)5-4-14-36(34,35)29-25(33)11-9-22-18(2)28-30(3)26(22)31-13-12-20-16-21(27)8-10-23(20)31/h4-13,15-16,32H,14H2,1-3H3,(H,29,33)/b5-4?,11-9+.

What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide has a molecular weight of 508.58 g/mol, XLogP of 4.00, 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-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is sourced from PubChem (CID 175263245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).