7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione

C20H24N6O3 — CID 13023326

IUPAC7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNCCc2c[nH]c3ccc(O)cc23)n(C)c1=O
InChIInChI=1S/C20H24N6O3/c1-24-18-17(19(28)25(2)20(24)29)26(12-23-18)9-3-7-21-8-6-13-11-22-16-5-4-14(27)10-15(13)16/h4-5,10-12,21-22,27H,3,6-9H2,1-2H3
InChIKeyRFZVKRQECNKSDV-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.84
Rot. Bonds7

About 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 13023326) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID13023326
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNCCc2c[nH]c3ccc(O)cc23)n(C)c1=O
InChIInChI=1S/C20H24N6O3/c1-24-18-17(19(28)25(2)20(24)29)26(12-23-18)9-3-7-21-8-6-13-11-22-16-5-4-14(27)10-15(13)16/h4-5,10-12,21-22,27H,3,6-9H2,1-2H3
InChIKeyRFZVKRQECNKSDV-UHFFFAOYSA-N
XLogP0.84
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
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 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione (CID 13023326) is 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCNCCc2c[nH]c3ccc(O)cc23)n(C)c1=O.
What is the InChIKey of 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RFZVKRQECNKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-24-18-17(19(28)25(2)20(24)29)26(12-23-18)9-3-7-21-8-6-13-11-22-16-5-4-14(27)10-15(13)16/h4-5,10-12,21-22,27H,3,6-9H2,1-2H3.
What are the key properties of 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 396.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 13023326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).