9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C17H17N5O3 — CID 23770620

IUPAC9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(CC(=O)N3CCc4ccccc43)c2n(C)c1=O
InChIInChI=1S/C17H17N5O3/c1-19-15-14(16(24)20(2)17(19)25)18-10-21(15)9-13(23)22-8-7-11-5-3-4-6-12(11)22/h3-6,10H,7-9H2,1-2H3
InChIKeyHPCZWQDRRDDLCI-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.02
Rot. Bonds2

About 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23770620) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID23770620
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(CC(=O)N3CCc4ccccc43)c2n(C)c1=O
InChIInChI=1S/C17H17N5O3/c1-19-15-14(16(24)20(2)17(19)25)18-10-21(15)9-13(23)22-8-7-11-5-3-4-6-12(11)22/h3-6,10H,7-9H2,1-2H3
InChIKeyHPCZWQDRRDDLCI-UHFFFAOYSA-N
XLogP0.02
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dimethylpyrazolo[4,3-d]pyrimidin-7-one
CID 39890764
2-(benzimidazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 4171967
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932001
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869504
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559360
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1088466
2-(diethylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3028969
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
CID 2956330
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426295

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 23770620) is 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn(CC(=O)N3CCc4ccccc43)c2n(C)c1=O.
What is the InChIKey of 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HPCZWQDRRDDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-19-15-14(16(24)20(2)17(19)25)18-10-21(15)9-13(23)22-8-7-11-5-3-4-6-12(11)22/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 339.36 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23770620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).