4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid

C39H27ClF3N3O3 — CID 150746107

About 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid

4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid (PubChem CID 150746107) has the molecular formula C39H27ClF3N3O3 and a molecular weight of 678.11 g/mol. Its IUPAC name is 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid
• PubChem CID: 150746107
• Molecular Formula: C39H27ClF3N3O3
• Molecular Weight: 678.11 g/mol
• Exact Mass: 677.17
• IUPAC Name: 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid
• SMILES: O=C(O)c1ccc(/C=C/c2ccc(C(c3cc4ccccc4[nH]3)C(O)(c3ccnc(-c4cc5ccccc5[nH]4)c3)C(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C39H27ClF3N3O3/c40-30-19-24(10-9-23-11-14-25(15-12-23)37(47)48)13-16-29(30)36(35-21-27-6-2-4-8-32(27)46-35)38(49,39(41,42)43)28-17-18-44-33(22-28)34-20-26-5-1-3-7-31(26)45-34/h1-22,36,45-46,49H,(H,47,48)/b10-9+
• InChIKey: JUWLMTNQMLSFAS-MDZDMXLPSA-N
• XLogP: 9.82
• TPSA: 102.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.11
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid?

The IUPAC name of 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid (CID 150746107) is 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc(C(c3cc4ccccc4[nH]3)C(O)(c3ccnc(-c4cc5ccccc5[nH]4)c3)C(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid?

The InChIKey is JUWLMTNQMLSFAS-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H27ClF3N3O3/c40-30-19-24(10-9-23-11-14-25(15-12-23)37(47)48)13-16-29(30)36(35-21-27-6-2-4-8-32(27)46-35)38(49,39(41,42)43)28-17-18-44-33(22-28)34-20-26-5-1-3-7-31(26)45-34/h1-22,36,45-46,49H,(H,47,48)/b10-9+.

What are the key properties of 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid?

4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid has a molecular weight of 678.11 g/mol, XLogP of 9.82, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-chloro-4-[3,3,3-trifluoro-2-hydroxy-1-(1H-indol-2-yl)-2-[2-(1H-indol-2-yl)-4-pyridinyl]propyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 150746107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).