2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C21H21N5O6 — CID 129249463

IUPAC2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4ccccc4n3C(=O)O)c(=O)n2C)n1C
InChIInChI=1S/C21H21N5O6/c1-4-32-16(27)10-15-22-18-17(23(15)2)19(28)25(20(29)24(18)3)11-13-9-12-7-5-6-8-14(12)26(13)21(30)31/h5-9H,4,10-11H2,1-3H3,(H,30,31)
InChIKeyGOIHYFPUBQFDNM-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.07
Rot. Bonds5

About 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249463) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
PubChem CID129249463
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4ccccc4n3C(=O)O)c(=O)n2C)n1C
InChIInChI=1S/C21H21N5O6/c1-4-32-16(27)10-15-22-18-17(23(15)2)19(28)25(20(29)24(18)3)11-13-9-12-7-5-6-8-14(12)26(13)21(30)31/h5-9H,4,10-11H2,1-3H3,(H,30,31)
InChIKeyGOIHYFPUBQFDNM-UHFFFAOYSA-N
XLogP1.07
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The IUPAC name of 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249463) is 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The canonical SMILES for 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is CCOC(=O)Cc1nc2c(c(=O)n(Cc3cc4ccccc4n3C(=O)O)c(=O)n2C)n1C.
What is the InChIKey of 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The InChIKey is GOIHYFPUBQFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-4-32-16(27)10-15-22-18-17(23(15)2)19(28)25(20(29)24(18)3)11-13-9-12-7-5-6-8-14(12)26(13)21(30)31/h5-9H,4,10-11H2,1-3H3,(H,30,31).
What are the key properties of 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 439.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).