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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 453385
CID 453385
CID 454723
CID 454723
CID 9824827
CID 9824827
CID 11235305
CID 11235305
CID 53468240
CID 53468240
CID 24784328
CID 24784328
CID 44478400
CID 44478400
CID 44478939
CID 44478939
CID 52933192
CID 52933192
CID 122506006
CID 122506006
CID 134262486
CID 134262486
CID 46184324
CID 46184324

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).