3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione

C23H24ClN7O3 — CID 59395505

IUPAC3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccc4cc[nH]c4c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H24ClN7O3/c1-2-3-11-30-19-18(27-22(24)28-19)21(32)31(23(30)33)12-5-4-6-17-26-20(34-29-17)15-8-7-14-9-10-25-16(14)13-15/h7-10,13,25H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyWWLQINBSDCSKAF-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.89
Rot. Bonds9

About 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395505) has the molecular formula C23H24ClN7O3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
PubChem CID59395505
Molecular FormulaC23H24ClN7O3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccc4cc[nH]c4c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H24ClN7O3/c1-2-3-11-30-19-18(27-22(24)28-19)21(32)31(23(30)33)12-5-4-6-17-26-20(34-29-17)15-8-7-14-9-10-25-16(14)13-15/h7-10,13,25H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyWWLQINBSDCSKAF-UHFFFAOYSA-N
XLogP3.89
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (CID 59395505) is 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCc2noc(-c3ccc4cc[nH]c4c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The InChIKey is WWLQINBSDCSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3/c1-2-3-11-30-19-18(27-22(24)28-19)21(32)31(23(30)33)12-5-4-6-17-26-20(34-29-17)15-8-7-14-9-10-25-16(14)13-15/h7-10,13,25H,2-6,11-12H2,1H3,(H,27,28).
What are the key properties of 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 481.94 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[4-[5-(1H-indol-6-yl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).