1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole

C16H15FN2O5S — CID 110306404

IUPAC1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)CCOc1ccc(F)cc1)CC2
InChIInChI=1S/C16H15FN2O5S/c17-13-2-5-15(6-3-13)24-9-10-25(22,23)18-8-7-12-1-4-14(19(20)21)11-16(12)18/h1-6,11H,7-10H2
InChIKeyRMSOBASYRUPIJA-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole

1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole (PubChem CID 110306404) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole
PubChem CID110306404
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC Name1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)CCOc1ccc(F)cc1)CC2
InChIInChI=1S/C16H15FN2O5S/c17-13-2-5-15(6-3-13)24-9-10-25(22,23)18-8-7-12-1-4-14(19(20)21)11-16(12)18/h1-6,11H,7-10H2
InChIKeyRMSOBASYRUPIJA-UHFFFAOYSA-N
XLogP2.51
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.51
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

1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
CID 32681222
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
1-(2-phenoxyethylsulfonyl)-2,3-dihydroindole
CID 56764845
6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
CID 110287404
2-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]ethanamine
CID 103495195
1-(2,5-dimethoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 3852643
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
3-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]-N-methylpropan-1-amine
CID 103504259
N-(2-cyano-4-nitrophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518616
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
2-(2,4-difluorophenoxy)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 31754660
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole (CID 110306404) is 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole is O=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)CCOc1ccc(F)cc1)CC2.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole?
The InChIKey is RMSOBASYRUPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c17-13-2-5-15(6-3-13)24-9-10-25(22,23)18-8-7-12-1-4-14(19(20)21)11-16(12)18/h1-6,11H,7-10H2.
What are the key properties of 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole?
1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole has a molecular weight of 366.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole is sourced from PubChem (CID 110306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).