7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione

C23H19N5O3 — CID 60535854

IUPAC7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H19N5O3/c1-26-21-19(22(30)27(2)23(26)31)28(13-25-21)18(14-8-4-3-5-9-14)20(29)16-12-24-17-11-7-6-10-15(16)17/h3-13,18,24H,1-2H3
InChIKeyZVPGGMFFOXPHKR-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.39
Rot. Bonds4

About 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 60535854) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID60535854
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H19N5O3/c1-26-21-19(22(30)27(2)23(26)31)28(13-25-21)18(14-8-4-3-5-9-14)20(29)16-12-24-17-11-7-6-10-15(16)17/h3-13,18,24H,1-2H3
InChIKeyZVPGGMFFOXPHKR-UHFFFAOYSA-N
XLogP2.39
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 17429807
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40713064
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40792378
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8892178
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
CID 131844359
but-2-enedioic acid;7-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 70460906
2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329676

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione (CID 60535854) is 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZVPGGMFFOXPHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-26-21-19(22(30)27(2)23(26)31)28(13-25-21)18(14-8-4-3-5-9-14)20(29)16-12-24-17-11-7-6-10-15(16)17/h3-13,18,24H,1-2H3.
What are the key properties of 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 413.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 60535854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).