[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C25H21N5O5 — CID 4877266

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n(C)c1=O
InChIInChI=1S/C25H21N5O5/c1-28-23-22(24(33)29(2)25(28)34)30(14-26-23)12-19(32)35-13-18(31)20-16-10-6-7-11-17(16)27-21(20)15-8-4-3-5-9-15/h3-11,14,27H,12-13H2,1-2H3
InChIKeyUYIJSLNDXSAWHM-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.01
Rot. Bonds6

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4877266) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID4877266
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n(C)c1=O
InChIInChI=1S/C25H21N5O5/c1-28-23-22(24(33)29(2)25(28)34)30(14-26-23)12-19(32)35-13-18(31)20-16-10-6-7-11-17(16)27-21(20)15-8-4-3-5-9-15/h3-11,14,27H,12-13H2,1-2H3
InChIKeyUYIJSLNDXSAWHM-UHFFFAOYSA-N
XLogP2.01
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4877266) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n(C)c1=O.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is UYIJSLNDXSAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-28-23-22(24(33)29(2)25(28)34)30(14-26-23)12-19(32)35-13-18(31)20-16-10-6-7-11-17(16)27-21(20)15-8-4-3-5-9-15/h3-11,14,27H,12-13H2,1-2H3.
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 471.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4877266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).