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

C27H33N5O5 — CID 122429505

IUPAC5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1cccc2[nH]ccc12
InChIInChI=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
InChIKeyKOSVTBILCFQNOI-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.48
Rot. Bonds11

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 Name5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
PubChem CID122429505
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name5-[7-(1H-indol-4-yloxymethyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopteridin-6-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2nc1COc1cccc2[nH]ccc12
InChIInChI=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
InChIKeyKOSVTBILCFQNOI-UHFFFAOYSA-N
XLogP3.48
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).