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

C22H25N7O3 — CID 658106

IUPAC7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H25N7O3/c1-3-29-18-19(26(2)22(32)25-20(18)31)24-21(29)28-10-8-27(9-11-28)13-17(30)15-12-23-16-7-5-4-6-14(15)16/h4-7,12,23H,3,8-11,13H2,1-2H3,(H,25,31,32)
InChIKeyCOCDSHDACLBJLT-UHFFFAOYSA-N
MW435.49 g/mol
LogP0.93
Rot. Bonds5

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

7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 658106) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID658106
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H25N7O3/c1-3-29-18-19(26(2)22(32)25-20(18)31)24-21(29)28-10-8-27(9-11-28)13-17(30)15-12-23-16-7-5-4-6-14(15)16/h4-7,12,23H,3,8-11,13H2,1-2H3,(H,25,31,32)
InChIKeyCOCDSHDACLBJLT-UHFFFAOYSA-N
XLogP0.93
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione (CID 658106) is 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione is CCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is COCDSHDACLBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-3-29-18-19(26(2)22(32)25-20(18)31)24-21(29)28-10-8-27(9-11-28)13-17(30)15-12-23-16-7-5-4-6-14(15)16/h4-7,12,23H,3,8-11,13H2,1-2H3,(H,25,31,32).
What are the key properties of 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione?
7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 435.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 658106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).