8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione

C17H18N6O2 — CID 171934899

IUPAC8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18N6O2/c1-22-13-14(23(2)17(25)21-15(13)24)20-16(22)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,19H,7-8H2,1-2H3,(H,18,20)(H,21,24,25)
InChIKeyZIIFDOAWIVJDPA-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.10
Rot. Bonds4

About 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione

8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (PubChem CID 171934899) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
PubChem CID171934899
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18N6O2/c1-22-13-14(23(2)17(25)21-15(13)24)20-16(22)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,19H,7-8H2,1-2H3,(H,18,20)(H,21,24,25)
InChIKeyZIIFDOAWIVJDPA-UHFFFAOYSA-N
XLogP1.10
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (CID 171934899) is 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZIIFDOAWIVJDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-22-13-14(23(2)17(25)21-15(13)24)20-16(22)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,19H,7-8H2,1-2H3,(H,18,20)(H,21,24,25).
What are the key properties of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 338.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 171934899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).