1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one

C24H25N3OS — CID 164964615

IUPAC1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1cccc2c1CCN2c1cc(Sc2cccc(C)c2)ncn1
InChIInChI=1S/C24H25N3OS/c1-3-4-11-22(28)20-9-6-10-21-19(20)12-13-27(21)23-15-24(26-16-25-23)29-18-8-5-7-17(2)14-18/h5-10,14-16H,3-4,11-13H2,1-2H3
InChIKeyOIRARJMSAIKXQY-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.00
Rot. Bonds7

About 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one

1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one (PubChem CID 164964615) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one
PubChem CID164964615
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1cccc2c1CCN2c1cc(Sc2cccc(C)c2)ncn1
InChIInChI=1S/C24H25N3OS/c1-3-4-11-22(28)20-9-6-10-21-19(20)12-13-27(21)23-15-24(26-16-25-23)29-18-8-5-7-17(2)14-18/h5-10,14-16H,3-4,11-13H2,1-2H3
InChIKeyOIRARJMSAIKXQY-UHFFFAOYSA-N
XLogP6.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one?
The IUPAC name of 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one (CID 164964615) is 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one.
What is the SMILES notation for 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one?
The canonical SMILES for 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one is CCCCC(=O)c1cccc2c1CCN2c1cc(Sc2cccc(C)c2)ncn1.
What is the InChIKey of 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one?
The InChIKey is OIRARJMSAIKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-3-4-11-22(28)20-9-6-10-21-19(20)12-13-27(21)23-15-24(26-16-25-23)29-18-8-5-7-17(2)14-18/h5-10,14-16H,3-4,11-13H2,1-2H3.
What are the key properties of 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one?
1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one has a molecular weight of 403.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(3-methylphenyl)sulfanylpyrimidin-4-yl]-2,3-dihydroindol-4-yl]pentan-1-one is sourced from PubChem (CID 164964615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).