2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one

C21H23N5O3 — CID 177381373

IUPAC2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCC(=O)c1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H23N5O3/c1-13(27)14-3-4-17-15(11-14)5-8-25(17)20-22-12-18-19(23-20)26(21(28)24(18)2)16-6-9-29-10-7-16/h3-4,11-12,16H,5-10H2,1-2H3
InChIKeyCWRJXVHWGUOFNA-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.38
Rot. Bonds3

About 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one

2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 177381373) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID177381373
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCC(=O)c1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H23N5O3/c1-13(27)14-3-4-17-15(11-14)5-8-25(17)20-22-12-18-19(23-20)26(21(28)24(18)2)16-6-9-29-10-7-16/h3-4,11-12,16H,5-10H2,1-2H3
InChIKeyCWRJXVHWGUOFNA-UHFFFAOYSA-N
XLogP2.38
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one (CID 177381373) is 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one is CC(=O)c1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is CWRJXVHWGUOFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(27)14-3-4-17-15(11-14)5-8-25(17)20-22-12-18-19(23-20)26(21(28)24(18)2)16-6-9-29-10-7-16/h3-4,11-12,16H,5-10H2,1-2H3.
What are the key properties of 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one?
2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 393.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2,3-dihydroindol-1-yl)-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 177381373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).