5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate

C₂₇H₃₃N₅O₅ — CID 122429505

About 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate

5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate (PubChem CID 122429505) has the molecular formula C₂₇H₃₃N₅O₅ and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate.

Molecular Properties

• Compound Name: 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
• PubChem CID: 122429505
• Molecular Formula: C₂₇H₃₃N₅O₅
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
• SMILES: CC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1cccc2[nH]ccc12
• InChI: InChI=1S/C27H33N5O5/c1-17(2)15-32-25-24(26(34)31(4)27(32)35)29-21(9-6-5-7-14-36-18(3)33)22(30-25)16-37-23-11-8-10-20-19(23)12-13-28-20/h8,10-13,17,28H,5-7,9,14-16H2,1-4H3
• InChIKey: KOSVTBILCFQNOI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?

The IUPAC name of 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate (CID 122429505) is 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate.

What is the SMILES notation for 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?

The canonical SMILES for 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate is CC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1cccc2[nH]ccc12.

What is the InChIKey of 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?

The InChIKey is KOSVTBILCFQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)15-32-25-24(26(34)31(4)27(32)35)29-21(9-6-5-7-14-36-18(3)33)22(30-25)16-37-23-11-8-10-20-19(23)12-13-28-20/h8,10-13,17,28H,5-7,9,14-16H2,1-4H3.

What are the key properties of 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate?

5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate has a molecular weight of 507.59 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate is sourced from PubChem (CID 122429505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122429505 — identifiers, structure, computed properties (public domain)

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