4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole

C15H13ClN2O4S — CID 133414393

IUPAC4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
SMILESCS(=O)(=O)c1cccc(N2CCc3c(Cl)cccc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4S/c1-23(21,22)14-7-3-6-13(15(14)18(19)20)17-9-8-10-11(16)4-2-5-12(10)17/h2-7H,8-9H2,1H3
InChIKeyZHXMFJKWAOOYCI-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.35
Rot. Bonds3

About 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole

4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole (PubChem CID 133414393) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
PubChem CID133414393
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
SMILESCS(=O)(=O)c1cccc(N2CCc3c(Cl)cccc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4S/c1-23(21,22)14-7-3-6-13(15(14)18(19)20)17-9-8-10-11(16)4-2-5-12(10)17/h2-7H,8-9H2,1H3
InChIKeyZHXMFJKWAOOYCI-UHFFFAOYSA-N
XLogP3.35
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133393815
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133432590
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The IUPAC name of 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole (CID 133414393) is 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole.
What is the SMILES notation for 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The canonical SMILES for 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole is CS(=O)(=O)c1cccc(N2CCc3c(Cl)cccc32)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The InChIKey is ZHXMFJKWAOOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-23(21,22)14-7-3-6-13(15(14)18(19)20)17-9-8-10-11(16)4-2-5-12(10)17/h2-7H,8-9H2,1H3.
What are the key properties of 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole has a molecular weight of 352.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole is sourced from PubChem (CID 133414393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).