3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol

C18H21N7O2 — CID 155562761

IUPAC3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol
SMILESCOCCNc1nc(NCCc2c[nH]c3ccc(O)cc23)nc2nc[nH]c12
InChIInChI=1S/C18H21N7O2/c1-27-7-6-19-16-15-17(23-10-22-15)25-18(24-16)20-5-4-11-9-21-14-3-2-12(26)8-13(11)14/h2-3,8-10,21,26H,4-7H2,1H3,(H3,19,20,22,23,24,25)
InChIKeyXSUXOGVCLOGTRG-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.25
Rot. Bonds8

About 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol

3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol (PubChem CID 155562761) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol
PubChem CID155562761
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol
SMILESCOCCNc1nc(NCCc2c[nH]c3ccc(O)cc23)nc2nc[nH]c12
InChIInChI=1S/C18H21N7O2/c1-27-7-6-19-16-15-17(23-10-22-15)25-18(24-16)20-5-4-11-9-21-14-3-2-12(26)8-13(11)14/h2-3,8-10,21,26H,4-7H2,1H3,(H3,19,20,22,23,24,25)
InChIKeyXSUXOGVCLOGTRG-UHFFFAOYSA-N
XLogP2.25
TPSA123.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol?
The IUPAC name of 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol (CID 155562761) is 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol?
The canonical SMILES for 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol is COCCNc1nc(NCCc2c[nH]c3ccc(O)cc23)nc2nc[nH]c12.
What is the InChIKey of 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol?
The InChIKey is XSUXOGVCLOGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-7-6-19-16-15-17(23-10-22-15)25-18(24-16)20-5-4-11-9-21-14-3-2-12(26)8-13(11)14/h2-3,8-10,21,26H,4-7H2,1H3,(H3,19,20,22,23,24,25).
What are the key properties of 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol?
3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol has a molecular weight of 367.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(2-methoxyethylamino)-7H-purin-2-yl]amino]ethyl]-1H-indol-5-ol is sourced from PubChem (CID 155562761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).