4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide

C34H38N8O5 — CID 158588055

About 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide (PubChem CID 158588055) has the molecular formula C34H38N8O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide
• PubChem CID: 158588055
• Molecular Formula: C34H38N8O5
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.30
• IUPAC Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide
• SMILES: CC(=O)CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc4[nH]ccc4c3)cc2)n1
• InChI: InChI=1S/C34H38N8O5/c1-23(43)3-2-17-46-19-20-47-18-16-36-32-40-33(42-34(41-32)39-28-9-11-29(44)12-10-28)38-27-7-5-25(6-8-27)31(45)37-22-24-4-13-30-26(21-24)14-15-35-30/h4-15,21,35,44H,2-3,16-20,22H2,1H3,(H,37,45)(H3,36,38,39,40,41,42)
• InChIKey: LECXIMKUUWKPGG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 175.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide?

The IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide (CID 158588055) is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide is CC(=O)CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccc4[nH]ccc4c3)cc2)n1.

What is the InChIKey of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide?

The InChIKey is LECXIMKUUWKPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O5/c1-23(43)3-2-17-46-19-20-47-18-16-36-32-40-33(42-34(41-32)39-28-9-11-29(44)12-10-28)38-27-7-5-25(6-8-27)31(45)37-22-24-4-13-30-26(21-24)14-15-35-30/h4-15,21,35,44H,2-3,16-20,22H2,1H3,(H,37,45)(H3,36,38,39,40,41,42).

What are the key properties of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide?

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide has a molecular weight of 638.73 g/mol, XLogP of 5.29, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-(1H-indol-5-ylmethyl)benzamide is sourced from PubChem (CID 158588055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).