8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione

C23H27N7O3 — CID 658200

IUPAC8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H27N7O3/c1-3-8-30-19-20(27(2)23(33)26-21(19)32)25-22(30)29-11-9-28(10-12-29)14-18(31)16-13-24-17-7-5-4-6-15(16)17/h4-7,13,24H,3,8-12,14H2,1-2H3,(H,26,32,33)
InChIKeyJXNDKOHAEXJZAA-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.32
Rot. Bonds6

About 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione

8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 658200) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID658200
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H27N7O3/c1-3-8-30-19-20(27(2)23(33)26-21(19)32)25-22(30)29-11-9-28(10-12-29)14-18(31)16-13-24-17-7-5-4-6-15(16)17/h4-7,13,24H,3,8-12,14H2,1-2H3,(H,26,32,33)
InChIKeyJXNDKOHAEXJZAA-UHFFFAOYSA-N
XLogP1.32
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione with MolForge

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CID 138578805

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione (CID 658200) is 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is JXNDKOHAEXJZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-3-8-30-19-20(27(2)23(33)26-21(19)32)25-22(30)29-11-9-28(10-12-29)14-18(31)16-13-24-17-7-5-4-6-15(16)17/h4-7,13,24H,3,8-12,14H2,1-2H3,(H,26,32,33).
What are the key properties of 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione?
8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 449.52 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 658200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).