[3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate

C30H44N4O8P2 — CID 167175493

About [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate

[3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate (PubChem CID 167175493) has the molecular formula C30H44N4O8P2 and a molecular weight of 650.65 g/mol. Its IUPAC name is [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate
• PubChem CID: 167175493
• Molecular Formula: C30H44N4O8P2
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.26
• IUPAC Name: [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate
• SMILES: CCCN(CC)CCc1cn(CCN(CCC)CCc2c[nH]c3cc(OP(=O)(O)O)ccc23)c2cccc(OP(=O)(O)O)c12
• InChI: InChI=1S/C30H44N4O8P2/c1-4-14-32(6-3)16-13-24-22-34(28-8-7-9-29(30(24)28)42-44(38,39)40)19-18-33(15-5-2)17-12-23-21-31-27-20-25(10-11-26(23)27)41-43(35,36)37/h7-11,20-22,31H,4-6,12-19H2,1-3H3,(H2,35,36,37)(H2,38,39,40)
• InChIKey: VLFVUHAUBCRCJS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 160.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate?

The IUPAC name of [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate (CID 167175493) is [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate.

What is the SMILES notation for [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate?

The canonical SMILES for [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate is CCCN(CC)CCc1cn(CCN(CCC)CCc2c[nH]c3cc(OP(=O)(O)O)ccc23)c2cccc(OP(=O)(O)O)c12.

What is the InChIKey of [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate?

The InChIKey is VLFVUHAUBCRCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O8P2/c1-4-14-32(6-3)16-13-24-22-34(28-8-7-9-29(30(24)28)42-44(38,39)40)19-18-33(15-5-2)17-12-23-21-31-27-20-25(10-11-26(23)27)41-43(35,36)37/h7-11,20-22,31H,4-6,12-19H2,1-3H3,(H2,35,36,37)(H2,38,39,40).

What are the key properties of [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate?

[3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate has a molecular weight of 650.65 g/mol, XLogP of 5.29, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[ethyl(propyl)amino]ethyl]-1-[2-[2-(6-phosphonooxy-1H-indol-3-yl)ethyl-propylamino]ethyl]indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 167175493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).