(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium

C22H23Cl2N2O4S+ — CID 88692906

IUPAC(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCC(=O)c1c([N+](=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)OS)ccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O4S/c1-13(27)19-18(9-7-16(23)20(19)24)26(30-31)10-4-5-11-29-14-6-8-17-15(12-14)22(2,3)21(28)25-17/h6-10,12H,4-5,11H2,1-3H3,(H-,25,28,31)/p+1
InChIKeyZMPOCEPINBABBT-UHFFFAOYSA-O
MW482.41 g/mol
LogP5.78
Rot. Bonds8

About (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium

(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium (PubChem CID 88692906) has the molecular formula C22H23Cl2N2O4S+ and a molecular weight of 482.41 g/mol. Its IUPAC name is (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium.

Molecular Properties

Compound Name(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium
PubChem CID88692906
Molecular FormulaC22H23Cl2N2O4S+
Molecular Weight482.41 g/mol
Exact Mass481.08
IUPAC Name(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCC(=O)c1c([N+](=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)OS)ccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O4S/c1-13(27)19-18(9-7-16(23)20(19)24)26(30-31)10-4-5-11-29-14-6-8-17-15(12-14)22(2,3)21(28)25-17/h6-10,12H,4-5,11H2,1-3H3,(H-,25,28,31)/p+1
InChIKeyZMPOCEPINBABBT-UHFFFAOYSA-O
XLogP5.78
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.78
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium?
The IUPAC name of (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium (CID 88692906) is (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium.
What is the SMILES notation for (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium?
The canonical SMILES for (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium is CC(=O)c1c([N+](=CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)OS)ccc(Cl)c1Cl.
What is the InChIKey of (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium?
The InChIKey is ZMPOCEPINBABBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22Cl2N2O4S/c1-13(27)19-18(9-7-16(23)20(19)24)26(30-31)10-4-5-11-29-14-6-8-17-15(12-14)22(2,3)21(28)25-17/h6-10,12H,4-5,11H2,1-3H3,(H-,25,28,31)/p+1.
What are the key properties of (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium?
(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium has a molecular weight of 482.41 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium is sourced from PubChem (CID 88692906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).