5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole

C16H16N2O5S — CID 133393815

IUPAC5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
SMILESCOc1ccc2c(c1)CCN2c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-23-12-6-7-13-11(10-12)8-9-17(13)14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-7,10H,8-9H2,1-2H3
InChIKeySSIYAPBOVZTEOS-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.70
Rot. Bonds4

About 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole

5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole (PubChem CID 133393815) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole.

Molecular Properties

Compound Name5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
PubChem CID133393815
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
SMILESCOc1ccc2c(c1)CCN2c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5S/c1-23-12-6-7-13-11(10-12)8-9-17(13)14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-7,10H,8-9H2,1-2H3
InChIKeySSIYAPBOVZTEOS-UHFFFAOYSA-N
XLogP2.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.70
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

4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
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-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
CID 133435611
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091
1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
CID 114653403

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The IUPAC name of 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole (CID 133393815) is 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole.
What is the SMILES notation for 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The canonical SMILES for 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole is COc1ccc2c(c1)CCN2c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
The InChIKey is SSIYAPBOVZTEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-23-12-6-7-13-11(10-12)8-9-17(13)14-4-3-5-15(24(2,21)22)16(14)18(19)20/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole?
5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole has a molecular weight of 348.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole is sourced from PubChem (CID 133393815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).