3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid

C25H28N4O4 — CID 67503266

IUPAC3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid
SMILESCCCCC(CC(=O)O)n1c(=O)c2ncccc2n(C(C)c2c[nH]c3cccc(C)c23)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-5-9-17(13-21(30)31)29-24(32)23-20(11-7-12-26-23)28(25(29)33)16(3)18-14-27-19-10-6-8-15(2)22(18)19/h6-8,10-12,14,16-17,27H,4-5,9,13H2,1-3H3,(H,30,31)
InChIKeyLFUBKYZBAVZZFE-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.16
Rot. Bonds8

About 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid

3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid (PubChem CID 67503266) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid
PubChem CID67503266
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid
SMILESCCCCC(CC(=O)O)n1c(=O)c2ncccc2n(C(C)c2c[nH]c3cccc(C)c23)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-5-9-17(13-21(30)31)29-24(32)23-20(11-7-12-26-23)28(25(29)33)16(3)18-14-27-19-10-6-8-15(2)22(18)19/h6-8,10-12,14,16-17,27H,4-5,9,13H2,1-3H3,(H,30,31)
InChIKeyLFUBKYZBAVZZFE-UHFFFAOYSA-N
XLogP4.16
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid?
The IUPAC name of 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid (CID 67503266) is 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid.
What is the SMILES notation for 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid?
The canonical SMILES for 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid is CCCCC(CC(=O)O)n1c(=O)c2ncccc2n(C(C)c2c[nH]c3cccc(C)c23)c1=O.
What is the InChIKey of 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid?
The InChIKey is LFUBKYZBAVZZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-5-9-17(13-21(30)31)29-24(32)23-20(11-7-12-26-23)28(25(29)33)16(3)18-14-27-19-10-6-8-15(2)22(18)19/h6-8,10-12,14,16-17,27H,4-5,9,13H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid?
3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]heptanoic acid is sourced from PubChem (CID 67503266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).