2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one

C21H16N4O — CID 59543234

IUPAC2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one
SMILESCn1ccc2ccc(N3Cc4ccc(-c5cncnc5)cc4C3=O)cc21
InChIInChI=1S/C21H16N4O/c1-24-7-6-14-4-5-18(9-20(14)24)25-12-16-3-2-15(8-19(16)21(25)26)17-10-22-13-23-11-17/h2-11,13H,12H2,1H3
InChIKeyCYXDDIDBSIOSDE-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.80
Rot. Bonds2

About 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one

2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one (PubChem CID 59543234) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one
PubChem CID59543234
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one
SMILESCn1ccc2ccc(N3Cc4ccc(-c5cncnc5)cc4C3=O)cc21
InChIInChI=1S/C21H16N4O/c1-24-7-6-14-4-5-18(9-20(14)24)25-12-16-3-2-15(8-19(16)21(25)26)17-10-22-13-23-11-17/h2-11,13H,12H2,1H3
InChIKeyCYXDDIDBSIOSDE-UHFFFAOYSA-N
XLogP3.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one?
The IUPAC name of 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one (CID 59543234) is 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one?
The canonical SMILES for 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one is Cn1ccc2ccc(N3Cc4ccc(-c5cncnc5)cc4C3=O)cc21.
What is the InChIKey of 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one?
The InChIKey is CYXDDIDBSIOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-24-7-6-14-4-5-18(9-20(14)24)25-12-16-3-2-15(8-19(16)21(25)26)17-10-22-13-23-11-17/h2-11,13H,12H2,1H3.
What are the key properties of 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one?
2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one has a molecular weight of 340.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-6-yl)-6-pyrimidin-5-yl-3H-isoindol-1-one is sourced from PubChem (CID 59543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).