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

C19H22N6O2 — CID 177374166

IUPAC1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C19H22N6O2/c1-4-25-17(26)15-16(24(3)19(25)27)22-18(23(15)2)20-10-9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,21H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyQCWUBNAMJPVENK-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.59
Rot. Bonds5

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

1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (PubChem CID 177374166) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
PubChem CID177374166
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C19H22N6O2/c1-4-25-17(26)15-16(24(3)19(25)27)22-18(23(15)2)20-10-9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,21H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyQCWUBNAMJPVENK-UHFFFAOYSA-N
XLogP1.59
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione (CID 177374166) is 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is CCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is QCWUBNAMJPVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-4-25-17(26)15-16(24(3)19(25)27)22-18(23(15)2)20-10-9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,21H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione?
1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 366.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[2-(1H-indol-3-yl)ethylamino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).