3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

C28H27N3O2S — CID 3346912

About 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 3346912) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 3346912
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1cn(CC(O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1
• InChI: InChI=1S/C28H27N3O2S/c32-22(17-29-14-13-20-16-30-25-8-3-1-6-23(20)25)19-31-18-21(24-7-2-4-9-26(24)31)11-12-27(33)28-10-5-15-34-28/h1-12,15-16,18,22,29-30,32H,13-14,17,19H2
• InChIKey: AULOXSKXIGDYQL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 3346912) is 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cn(CC(O)CNCCc2c[nH]c3ccccc23)c2ccccc12)c1cccs1.

What is the InChIKey of 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?

The InChIKey is AULOXSKXIGDYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c32-22(17-29-14-13-20-16-30-25-8-3-1-6-23(20)25)19-31-18-21(24-7-2-4-9-26(24)31)11-12-27(33)28-10-5-15-34-28/h1-12,15-16,18,22,29-30,32H,13-14,17,19H2.

What are the key properties of 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one?

3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 469.61 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-hydroxy-3-[2-(1H-indol-3-yl)ethylamino]propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3346912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).