3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione

C25H25N5O3 — CID 41037751

IUPAC3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3C[C@H]1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O3/c1-3-27-16-26-23-22(27)24(32)29(25(33)28(23)14-18-9-5-4-6-10-18)15-21(31)30-17(2)13-19-11-7-8-12-20(19)30/h4-12,16-17H,3,13-15H2,1-2H3/t17-/m1/s1
InChIKeyLFCRHLLULYCACB-QGZVFWFLSA-N
MW443.51 g/mol
LogP2.41
Rot. Bonds5

About 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione

3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 41037751) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID41037751
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3C[C@H]1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O3/c1-3-27-16-26-23-22(27)24(32)29(25(33)28(23)14-18-9-5-4-6-10-18)15-21(31)30-17(2)13-19-11-7-8-12-20(19)30/h4-12,16-17H,3,13-15H2,1-2H3/t17-/m1/s1
InChIKeyLFCRHLLULYCACB-QGZVFWFLSA-N
XLogP2.41
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-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

Related Compounds

3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
CID 17431021
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 4844287
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 25324911
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzimidazol-2-one
CID 24587457
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione (CID 41037751) is 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3C[C@H]1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is LFCRHLLULYCACB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-27-16-26-23-22(27)24(32)29(25(33)28(23)14-18-9-5-4-6-10-18)15-21(31)30-17(2)13-19-11-7-8-12-20(19)30/h4-12,16-17H,3,13-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 443.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 41037751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).