3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

C32H37N3O4 — CID 18360864

About 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 18360864) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

• Compound Name: 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
• PubChem CID: 18360864
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
• SMILES: CCOc1ccccc1OCCNC(C)Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1
• InChI: InChI=1S/C32H37N3O4/c1-3-37-29-12-7-8-13-30(29)38-19-15-34-24(2)20-25-21-27-14-17-35(31(27)28(22-25)23-33)16-9-18-39-32(36)26-10-5-4-6-11-26/h4-8,10-13,21-22,24,34H,3,9,14-20H2,1-2H3
• InChIKey: IENUJLYMYCPJBQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?

The IUPAC name of 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 18360864) is 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.

What is the SMILES notation for 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?

The canonical SMILES for 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is CCOc1ccccc1OCCNC(C)Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1.

What is the InChIKey of 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?

The InChIKey is IENUJLYMYCPJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-3-37-29-12-7-8-13-30(29)38-19-15-34-24(2)20-25-21-27-14-17-35(31(27)28(22-25)23-33)16-9-18-39-32(36)26-10-5-4-6-11-26/h4-8,10-13,21-22,24,34H,3,9,14-20H2,1-2H3.

What are the key properties of 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?

3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 527.67 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 18360864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).