(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate

C22H25N5O4 — CID 55398267

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1c[nH]c3ccccc13)n2C
InChIInChI=1S/C22H25N5O4/c1-3-4-11-27-20-19(21(29)25-22(27)30)26(2)17(24-20)13-31-18(28)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,25,29,30)
InChIKeyOYKGQFVZPLWHSX-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.38
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate (PubChem CID 55398267) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
PubChem CID55398267
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1c[nH]c3ccccc13)n2C
InChIInChI=1S/C22H25N5O4/c1-3-4-11-27-20-19(21(29)25-22(27)30)26(2)17(24-20)13-31-18(28)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,25,29,30)
InChIKeyOYKGQFVZPLWHSX-UHFFFAOYSA-N
XLogP2.38
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 55528712
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401008
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 5013899
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 55400318

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate (CID 55398267) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1c[nH]c3ccccc13)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is OYKGQFVZPLWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-3-4-11-27-20-19(21(29)25-22(27)30)26(2)17(24-20)13-31-18(28)10-9-14-12-23-16-8-6-5-7-15(14)16/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,25,29,30).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55398267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).