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

C30H24N4O2 — CID 123873145

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

(E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123873145) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 123873145
• Molecular Formula: C30H24N4O2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.19
• IUPAC Name: (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(-c2cncnc2)cc1
• InChI: InChI=1S/C30H24N4O2/c1-2-27(22-10-8-21(9-11-22)26-16-31-19-32-17-26)30(24-12-13-28-25(15-24)18-33-34-28)23-6-3-20(4-7-23)5-14-29(35)36/h3-19H,2H2,1H3,(H,33,34)(H,35,36)/b14-5+,30-27?
• InChIKey: CEXMEQVDKZZMIE-NYQZHTIISA-N
• XLogP: 6.49
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 123873145) is (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(-c2cncnc2)cc1.

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

The InChIKey is CEXMEQVDKZZMIE-NYQZHTIISA-N. The full InChI is InChI=1S/C30H24N4O2/c1-2-27(22-10-8-21(9-11-22)26-16-31-19-32-17-26)30(24-12-13-28-25(15-24)18-33-34-28)23-6-3-20(4-7-23)5-14-29(35)36/h3-19H,2H2,1H3,(H,33,34)(H,35,36)/b14-5+,30-27?.

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

(E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 472.55 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123873145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).