N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C30H40N8O4 — CID 23845047

About N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23845047) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23845047
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: COc1ccc2[nH]cc(CCNc3nc(NCCOCCOCCNC(=O)c4ccccc4)nc(NC(C)C)n3)c2c1
• InChI: InChI=1S/C30H40N8O4/c1-21(2)35-30-37-28(32-12-11-23-20-34-26-10-9-24(40-3)19-25(23)26)36-29(38-30)33-14-16-42-18-17-41-15-13-31-27(39)22-7-5-4-6-8-22/h4-10,19-21,34H,11-18H2,1-3H3,(H,31,39)(H3,32,33,35,36,37,38)
• InChIKey: ZZJIQCDQTVUBDE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 147.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23845047) is N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is COc1ccc2[nH]cc(CCNc3nc(NCCOCCOCCNC(=O)c4ccccc4)nc(NC(C)C)n3)c2c1.

What is the InChIKey of N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is ZZJIQCDQTVUBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-21(2)35-30-37-28(32-12-11-23-20-34-26-10-9-24(40-3)19-25(23)26)36-29(38-30)33-14-16-42-18-17-41-15-13-31-27(39)22-7-5-4-6-8-22/h4-10,19-21,34H,11-18H2,1-3H3,(H,31,39)(H3,32,33,35,36,37,38).

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

N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 576.70 g/mol, XLogP of 3.71, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23845047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).