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

C24H29N7O3 — CID 659292

IUPAC8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C24H29N7O3/c1-5-31-20-21(28(4)24(34)26-22(20)33)25-23(31)30-12-10-29(11-13-30)14-18(32)19-15(2)27(3)17-9-7-6-8-16(17)19/h6-9H,5,10-14H2,1-4H3,(H,26,33,34)
InChIKeyNUOULNGNDMQYEB-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.25
Rot. Bonds5

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

8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 659292) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione
PubChem CID659292
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione
SMILESCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C24H29N7O3/c1-5-31-20-21(28(4)24(34)26-22(20)33)25-23(31)30-12-10-29(11-13-30)14-18(32)19-15(2)27(3)17-9-7-6-8-16(17)19/h6-9H,5,10-14H2,1-4H3,(H,26,33,34)
InChIKeyNUOULNGNDMQYEB-UHFFFAOYSA-N
XLogP1.25
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione (CID 659292) is 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione is CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is NUOULNGNDMQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-5-31-20-21(28(4)24(34)26-22(20)33)25-23(31)30-12-10-29(11-13-30)14-18(32)19-15(2)27(3)17-9-7-6-8-16(17)19/h6-9H,5,10-14H2,1-4H3,(H,26,33,34).
What are the key properties of 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione?
8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 463.54 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 659292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).