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

C25H26N6O3 — CID 177374187

IUPAC8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H26N6O3/c1-29-22-21(23(32)30(2)25(29)33)31(15-16-7-6-8-18(13-16)34-3)24(28-22)26-12-11-17-14-27-20-10-5-4-9-19(17)20/h4-10,13-14,27H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyWWNQDFUWZOXZKE-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.63
Rot. Bonds7

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

8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 177374187) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID177374187
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C25H26N6O3/c1-29-22-21(23(32)30(2)25(29)33)31(15-16-7-6-8-18(13-16)34-3)24(28-22)26-12-11-17-14-27-20-10-5-4-9-19(17)20/h4-10,13-14,27H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyWWNQDFUWZOXZKE-UHFFFAOYSA-N
XLogP2.63
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 177374187) is 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WWNQDFUWZOXZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-29-22-21(23(32)30(2)25(29)33)31(15-16-7-6-8-18(13-16)34-3)24(28-22)26-12-11-17-14-27-20-10-5-4-9-19(17)20/h4-10,13-14,27H,11-12,15H2,1-3H3,(H,26,28).
What are the key properties of 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 458.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-indol-3-yl)ethylamino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 177374187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).