2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine

C31H35N3O2 — CID 145199877

About 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine

2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 145199877) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine
• PubChem CID: 145199877
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine
• SMILES: CC(C)/C(=C(/c1ccc(OCCN)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1
• InChI: InChI=1S/C31H35N3O2/c1-22(2)30(23-8-4-3-5-9-23)31(24-11-14-27(15-12-24)35-19-17-32)25-13-16-28-26(20-25)21-33-34(28)29-10-6-7-18-36-29/h3-5,8-9,11-16,20-22,29H,6-7,10,17-19,32H2,1-2H3/b31-30+
• InChIKey: HQSCQZHATGXFOM-NVQSTNCTSA-N
• XLogP: 6.69
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine?

The IUPAC name of 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 145199877) is 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine.

What is the SMILES notation for 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine?

The canonical SMILES for 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine is CC(C)/C(=C(/c1ccc(OCCN)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.

What is the InChIKey of 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine?

The InChIKey is HQSCQZHATGXFOM-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22(2)30(23-8-4-3-5-9-23)31(24-11-14-27(15-12-24)35-19-17-32)25-13-16-28-26(20-25)21-33-34(28)29-10-6-7-18-36-29/h3-5,8-9,11-16,20-22,29H,6-7,10,17-19,32H2,1-2H3/b31-30+.

What are the key properties of 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine?

2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 481.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-methyl-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 145199877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).