1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C16H17N3OS — CID 2234402

IUPAC1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C16H17N3OS/c1-11-9-12(2)18-16(17-11)21-10-15(20)19-8-7-13-5-3-4-6-14(13)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyFYQFTZQAJRHNHI-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.77
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2234402) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID2234402
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C16H17N3OS/c1-11-9-12(2)18-16(17-11)21-10-15(20)19-8-7-13-5-3-4-6-14(13)19/h3-6,9H,7-8,10H2,1-2H3
InChIKeyFYQFTZQAJRHNHI-UHFFFAOYSA-N
XLogP2.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 2234402) is 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCc3ccccc32)n1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is FYQFTZQAJRHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-9-12(2)18-16(17-11)21-10-15(20)19-8-7-13-5-3-4-6-14(13)19/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 299.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2234402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).