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

C20H24N6O2 — CID 177374167

IUPAC8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C20H24N6O2/c1-4-11-26-18(27)16-17(25(3)20(26)28)23-19(24(16)2)21-10-9-13-12-22-15-8-6-5-7-14(13)15/h5-8,12,22H,4,9-11H2,1-3H3,(H,21,23)
InChIKeyWJXQJYBWBJIRHX-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.98
Rot. Bonds6

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

8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione (PubChem CID 177374167) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione
PubChem CID177374167
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C20H24N6O2/c1-4-11-26-18(27)16-17(25(3)20(26)28)23-19(24(16)2)21-10-9-13-12-22-15-8-6-5-7-14(13)15/h5-8,12,22H,4,9-11H2,1-3H3,(H,21,23)
InChIKeyWJXQJYBWBJIRHX-UHFFFAOYSA-N
XLogP1.98
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione?
The IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione (CID 177374167) is 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione?
The canonical SMILES for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione?
The InChIKey is WJXQJYBWBJIRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-4-11-26-18(27)16-17(25(3)20(26)28)23-19(24(16)2)21-10-9-13-12-22-15-8-6-5-7-14(13)15/h5-8,12,22H,4,9-11H2,1-3H3,(H,21,23).
What are the key properties of 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione?
8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione has a molecular weight of 380.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 177374167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).