2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one

C27H23ClN6OS — CID 4833593

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H23ClN6OS/c1-18(26(35)33-15-14-19-8-2-5-11-22(19)33)36-27-31-30-25(34(27)23-12-6-3-9-20(23)28)16-32-17-29-21-10-4-7-13-24(21)32/h2-13,17-18H,14-16H2,1H3
InChIKeyCGDMUXYWTZBRFM-UHFFFAOYSA-N
MW515.04 g/mol
LogP5.39
Rot. Bonds6

About 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 4833593) has the molecular formula C27H23ClN6OS and a molecular weight of 515.04 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID4833593
Molecular FormulaC27H23ClN6OS
Molecular Weight515.04 g/mol
Exact Mass514.13
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H23ClN6OS/c1-18(26(35)33-15-14-19-8-2-5-11-22(19)33)36-27-31-30-25(34(27)23-12-6-3-9-20(23)28)16-32-17-29-21-10-4-7-13-24(21)32/h2-13,17-18H,14-16H2,1H3
InChIKeyCGDMUXYWTZBRFM-UHFFFAOYSA-N
XLogP5.39
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4878249
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29384568
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2087298
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 41184962
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7246575
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7878498
3-[(2-chlorophenyl)methyl]-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42898720
2-(benzimidazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 4171967
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3936640
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7284149
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 40858470

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 4833593) is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is CC(Sc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)C(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is CGDMUXYWTZBRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6OS/c1-18(26(35)33-15-14-19-8-2-5-11-22(19)33)36-27-31-30-25(34(27)23-12-6-3-9-20(23)28)16-32-17-29-21-10-4-7-13-24(21)32/h2-13,17-18H,14-16H2,1H3.
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one?
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 515.04 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 4833593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).