2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one

C21H20N4O2 — CID 95062215

IUPAC2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one
SMILESCc1ccc(-c2cnn([C@@H](C)C(=O)N3CCc4ccccc43)c(=O)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-14-7-9-16(10-8-14)18-13-22-25(21(27)23-18)15(2)20(26)24-12-11-17-5-3-4-6-19(17)24/h3-10,13,15H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyFGXZTAUDGYGKTP-HNNXBMFYSA-N
MW360.42 g/mol
LogP2.76
Rot. Bonds3

About 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one

2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one (PubChem CID 95062215) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one
PubChem CID95062215
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one
SMILESCc1ccc(-c2cnn([C@@H](C)C(=O)N3CCc4ccccc43)c(=O)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-14-7-9-16(10-8-14)18-13-22-25(21(27)23-18)15(2)20(26)24-12-11-17-5-3-4-6-19(17)24/h3-10,13,15H,11-12H2,1-2H3/t15-/m0/s1
InChIKeyFGXZTAUDGYGKTP-HNNXBMFYSA-N
XLogP2.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-phenylpropanamide
CID 50752258
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]-6-(4-methylphenyl)pyridazin-3-one
CID 28623198
N-[6-(4-chlorophenyl)-2-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-oxopyridazin-4-yl]acetamide
CID 95054472
1-(2,3-dihydroindol-1-yl)-2-(3-methylindazol-1-yl)propan-1-one
CID 53298906
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
N-(3-methylphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 50752296
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 8725314
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024196
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517428
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(4-methylphenoxy)acetamide
CID 110348963

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one?
The IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one (CID 95062215) is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one is Cc1ccc(-c2cnn([C@@H](C)C(=O)N3CCc4ccccc43)c(=O)n2)cc1.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one?
The InChIKey is FGXZTAUDGYGKTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-7-9-16(10-8-14)18-13-22-25(21(27)23-18)15(2)20(26)24-12-11-17-5-3-4-6-19(17)24/h3-10,13,15H,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one?
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one has a molecular weight of 360.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazin-3-one is sourced from PubChem (CID 95062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).