2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

C18H17ClN2O6S — CID 30005490

IUPAC2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(Cl)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H17ClN2O6S/c1-2-28(25,26)20-8-7-12-9-13(3-5-15(12)20)17(22)11-27-18-6-4-14(19)10-16(18)21(23)24/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyWZJJYGJBJVBUHT-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.22
Rot. Bonds7

About 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (PubChem CID 30005490) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
PubChem CID30005490
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(Cl)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H17ClN2O6S/c1-2-28(25,26)20-8-7-12-9-13(3-5-15(12)20)17(22)11-27-18-6-4-14(19)10-16(18)21(23)24/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyWZJJYGJBJVBUHT-UHFFFAOYSA-N
XLogP3.22
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.22
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-(2,4-dichlorophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7541316
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 8588857
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-benzamidopropanoate
CID 55373885
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8528770
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517688
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46814655
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (CID 30005490) is 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(Cl)cc3[N+](=O)[O-])ccc21.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The InChIKey is WZJJYGJBJVBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-2-28(25,26)20-8-7-12-9-13(3-5-15(12)20)17(22)11-27-18-6-4-14(19)10-16(18)21(23)24/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone has a molecular weight of 424.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is sourced from PubChem (CID 30005490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).