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

C18H20N6O2 — CID 177374165

IUPAC8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C18H20N6O2/c1-22-14-15(23(2)18(26)24(3)16(14)25)21-17(22)19-9-8-11-10-20-13-7-5-4-6-12(11)13/h4-7,10,20H,8-9H2,1-3H3,(H,19,21)
InChIKeyMZRJWDYGKMCOEU-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.11
Rot. Bonds4

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

8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 177374165) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID177374165
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C18H20N6O2/c1-22-14-15(23(2)18(26)24(3)16(14)25)21-17(22)19-9-8-11-10-20-13-7-5-4-6-12(11)13/h4-7,10,20H,8-9H2,1-3H3,(H,19,21)
InChIKeyMZRJWDYGKMCOEU-UHFFFAOYSA-N
XLogP1.11
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.11
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]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (CID 177374165) is 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is MZRJWDYGKMCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-22-14-15(23(2)18(26)24(3)16(14)25)21-17(22)19-9-8-11-10-20-13-7-5-4-6-12(11)13/h4-7,10,20H,8-9H2,1-3H3,(H,19,21).
What are the key properties of 8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(1H-indol-3-yl)ethylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 352.40 g/mol, XLogP of 1.11, 4 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]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 177374165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).