1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone

C20H16N4O3S — CID 7672559

IUPAC1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)N1CCc2ccccc21
InChIInChI=1S/C20H16N4O3S/c25-20(23-12-11-15-3-1-2-4-18(15)23)13-28-19-10-9-17(21-22-19)14-5-7-16(8-6-14)24(26)27/h1-10H,11-13H2
InChIKeyHDEZNQIIKCEZBD-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.73
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone (PubChem CID 7672559) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
PubChem CID7672559
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)N1CCc2ccccc21
InChIInChI=1S/C20H16N4O3S/c25-20(23-12-11-15-3-1-2-4-18(15)23)13-28-19-10-9-17(21-22-19)14-5-7-16(8-6-14)24(26)27/h1-10H,11-13H2
InChIKeyHDEZNQIIKCEZBD-UHFFFAOYSA-N
XLogP3.73
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.73
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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 8542155
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 7502636
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8699366
1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7117781
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone (CID 7672559) is 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone is O=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is HDEZNQIIKCEZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-20(23-12-11-15-3-1-2-4-18(15)23)13-28-19-10-9-17(21-22-19)14-5-7-16(8-6-14)24(26)27/h1-10H,11-13H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 392.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 7672559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).