1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C20H21N3O3S2 — CID 7595084

IUPAC1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nc4ccc(C)cc4[nH]3)ccc21
InChIInChI=1S/C20H21N3O3S2/c1-3-28(25,26)23-9-8-14-11-15(5-7-18(14)23)19(24)12-27-20-21-16-6-4-13(2)10-17(16)22-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyBEMDJQCJOHCEAS-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.56
Rot. Bonds6

About 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 7595084) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID7595084
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nc4ccc(C)cc4[nH]3)ccc21
InChIInChI=1S/C20H21N3O3S2/c1-3-28(25,26)23-9-8-14-11-15(5-7-18(14)23)19(24)12-27-20-21-16-6-4-13(2)10-17(16)22-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyBEMDJQCJOHCEAS-UHFFFAOYSA-N
XLogP3.56
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 7595084) is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nc4ccc(C)cc4[nH]3)ccc21.
What is the InChIKey of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is BEMDJQCJOHCEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-3-28(25,26)23-9-8-14-11-15(5-7-18(14)23)19(24)12-27-20-21-16-6-4-13(2)10-17(16)22-20/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22).
What are the key properties of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 415.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 7595084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).