5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one

C20H21ClN2O3S — CID 88692279

IUPAC5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCC=NOSc3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O3S/c1-20(2)17-13-15(7-10-18(17)23-19(20)24)25-12-4-3-11-22-26-27-16-8-5-14(21)6-9-16/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)
InChIKeySTLBMVGHVJWSCW-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.44
Rot. Bonds8

About 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one

5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 88692279) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID88692279
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCC=NOSc3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O3S/c1-20(2)17-13-15(7-10-18(17)23-19(20)24)25-12-4-3-11-22-26-27-16-8-5-14(21)6-9-16/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)
InChIKeySTLBMVGHVJWSCW-UHFFFAOYSA-N
XLogP5.44
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692521
7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88690884
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
CID 88691275
5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084632
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084631
5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084685
5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084618
7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
CID 88690975
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88692906

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one (CID 88692279) is 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCC=NOSc3ccc(Cl)cc3)cc21.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is STLBMVGHVJWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-20(2)17-13-15(7-10-18(17)23-19(20)24)25-12-4-3-11-22-26-27-16-8-5-14(21)6-9-16/h5-11,13H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 404.92 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 88692279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).