2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C21H18F2N4OS — CID 41268914

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18F2N4OS/c22-20(23)29-21-25-17-7-3-4-8-18(17)27(21)12-19(28)26-10-9-16-14(11-26)13-5-1-2-6-15(13)24-16/h1-8,20,24H,9-12H2
InChIKeyYLLQWDMYCZERLX-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.42
Rot. Bonds4

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 41268914) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID41268914
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18F2N4OS/c22-20(23)29-21-25-17-7-3-4-8-18(17)27(21)12-19(28)26-10-9-16-14(11-26)13-5-1-2-6-15(13)24-16/h1-8,20,24H,9-12H2
InChIKeyYLLQWDMYCZERLX-UHFFFAOYSA-N
XLogP4.42
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazoline-2,4-dione
CID 42330544
1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
CID 29201094
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34865373
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43012589
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
2-[4-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435710
3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 18138701
2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71753370
2-(5-methylindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71692222
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 30915629
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 41268914) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is YLLQWDMYCZERLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c22-20(23)29-21-25-17-7-3-4-8-18(17)27(21)12-19(28)26-10-9-16-14(11-26)13-5-1-2-6-15(13)24-16/h1-8,20,24H,9-12H2.
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 412.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 41268914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).