2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C21H20N4O3S — CID 27190839

IUPAC2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cccc(-n2ccnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1C
InChIInChI=1S/C21H20N4O3S/c1-14-4-3-5-18(15(14)2)24-11-9-22-21(24)29-13-20(26)23-10-8-16-12-17(25(27)28)6-7-19(16)23/h3-7,9,11-12H,8,10,13H2,1-2H3
InChIKeyHRVKITISTUSIJY-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.08
Rot. Bonds5

About 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 27190839) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID27190839
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1cccc(-n2ccnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1C
InChIInChI=1S/C21H20N4O3S/c1-14-4-3-5-18(15(14)2)24-11-9-22-21(24)29-13-20(26)23-10-8-16-12-17(25(27)28)6-7-19(16)23/h3-7,9,11-12H,8,10,13H2,1-2H3
InChIKeyHRVKITISTUSIJY-UHFFFAOYSA-N
XLogP4.08
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 39757846
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41460013
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 27190839) is 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is Cc1cccc(-n2ccnc2SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is HRVKITISTUSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-4-3-5-18(15(14)2)24-11-9-22-21(24)29-13-20(26)23-10-8-16-12-17(25(27)28)6-7-19(16)23/h3-7,9,11-12H,8,10,13H2,1-2H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 408.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 27190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).