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

C26H32N2O6S — CID 88692521

IUPAC5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCCCC(=O)c1c(SON=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)ccc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-6-9-20(29)23-22(13-12-21(31-4)24(23)32-5)35-34-27-14-7-8-15-33-17-10-11-19-18(16-17)26(2,3)25(30)28-19/h10-14,16H,6-9,15H2,1-5H3,(H,28,30)
InChIKeyGZTVAIPKXPYHTK-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.78
Rot. Bonds13

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

5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 88692521) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID88692521
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Name5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCCCC(=O)c1c(SON=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)ccc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-6-9-20(29)23-22(13-12-21(31-4)24(23)32-5)35-34-27-14-7-8-15-33-17-10-11-19-18(16-17)26(2,3)25(30)28-19/h10-14,16H,6-9,15H2,1-5H3,(H,28,30)
InChIKeyGZTVAIPKXPYHTK-UHFFFAOYSA-N
XLogP5.78
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692279
5-[4-(3,4-dimethoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084618
5-[4-(4-methoxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084632
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
5-(5-bromopentoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084685
(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88693329
6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88706414
5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084631
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
CID 88691275
5-(4-benzylsulfanylbutoxy)-3,3-dimethyl-1H-indol-2-one
CID 13084679
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one (CID 88692521) is 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one is CCCC(=O)c1c(SON=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)ccc(OC)c1OC.
What is the InChIKey of 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is GZTVAIPKXPYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-6-9-20(29)23-22(13-12-21(31-4)24(23)32-5)35-34-27-14-7-8-15-33-17-10-11-19-18(16-17)26(2,3)25(30)28-19/h10-14,16H,6-9,15H2,1-5H3,(H,28,30).
What are the key properties of 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 500.62 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 88692521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).