4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde

C34H31N3O2 — CID 86695287

About 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde

4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde (PubChem CID 86695287) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde
• PubChem CID: 86695287
• Molecular Formula: C34H31N3O2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde
• SMILES: CC/C(=C(/c1ccc(C=O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C34H31N3O2/c1-2-30(25-13-15-26(16-14-25)31-7-3-5-19-35-31)34(27-11-9-24(23-38)10-12-27)28-17-18-32-29(21-28)22-36-37(32)33-8-4-6-20-39-33/h3,5,7,9-19,21-23,33H,2,4,6,8,20H2,1H3/b34-30+
• InChIKey: KLEWSZXCSUWXDS-VBMGMRCRSA-N
• XLogP: 7.98
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde?

The IUPAC name of 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde (CID 86695287) is 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde.

What is the SMILES notation for 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde?

The canonical SMILES for 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde is CC/C(=C(/c1ccc(C=O)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde?

The InChIKey is KLEWSZXCSUWXDS-VBMGMRCRSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-2-30(25-13-15-26(16-14-25)31-7-3-5-19-35-31)34(27-11-9-24(23-38)10-12-27)28-17-18-32-29(21-28)22-36-37(32)33-8-4-6-20-39-33/h3,5,7,9-19,21-23,33H,2,4,6,8,20H2,1H3/b34-30+.

What are the key properties of 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde?

4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde has a molecular weight of 513.64 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4-pyridin-2-ylphenyl)but-1-enyl]benzaldehyde is sourced from PubChem (CID 86695287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).