1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

C21H19N5OS — CID 23999264

IUPAC1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19N5OS/c1-2-17(20(27)26-12-11-13-7-3-6-10-16(13)26)28-21-23-19-18(24-25-21)14-8-4-5-9-15(14)22-19/h3-10,17H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyDMIMDITYURCXBT-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.97
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (PubChem CID 23999264) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
PubChem CID23999264
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19N5OS/c1-2-17(20(27)26-12-11-13-7-3-6-10-16(13)26)28-21-23-19-18(24-25-21)14-8-4-5-9-15(14)22-19/h3-10,17H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyDMIMDITYURCXBT-UHFFFAOYSA-N
XLogP3.97
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 23802550
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
2-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 23859710
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (CID 23999264) is 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The InChIKey is DMIMDITYURCXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-2-17(20(27)26-12-11-13-7-3-6-10-16(13)26)28-21-23-19-18(24-25-21)14-8-4-5-9-15(14)22-19/h3-10,17H,2,11-12H2,1H3,(H,22,23,25).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one has a molecular weight of 389.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is sourced from PubChem (CID 23999264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).