(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

C26H23N3O2 — CID 66802363

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802363) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802363
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnccc1C
• InChI: InChI=1S/C26H23N3O2/c1-3-22(23-16-27-13-12-17(23)2)26(20-9-10-24-21(14-20)15-28-29-24)19-7-4-18(5-8-19)6-11-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)/b11-6+,26-22+
• InChIKey: FWEZMXHWKATMNY-XSRRHSMZSA-N
• XLogP: 5.73
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802363) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnccc1C.

What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is FWEZMXHWKATMNY-XSRRHSMZSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-22(23-16-27-13-12-17(23)2)26(20-9-10-24-21(14-20)15-28-29-24)19-7-4-18(5-8-19)6-11-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)/b11-6+,26-22+.

What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 409.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).