sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate

C24H27N2NaO6S — CID 142688179

IUPACsodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate
SMILESCCCO/N=C(\Cn1cc(CC(=O)[O-])c2ccccc21)c1cccc(OS(=O)(=O)CCC)c1.[Na+]
InChIInChI=1S/C24H28N2O6S.Na/c1-3-12-31-25-22(18-8-7-9-20(14-18)32-33(29,30)13-4-2)17-26-16-19(15-24(27)28)21-10-5-6-11-23(21)26;/h5-11,14,16H,3-4,12-13,15,17H2,1-2H3,(H,27,28);/q;+1/p-1/b25-22+;
InChIKeyQAYGNYHHPZFJIQ-OSMRDGEFSA-M
MW494.55 g/mol
LogP-0.11
Rot. Bonds12

About sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate

sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate (PubChem CID 142688179) has the molecular formula C24H27N2NaO6S and a molecular weight of 494.55 g/mol. Its IUPAC name is sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate
PubChem CID142688179
Molecular FormulaC24H27N2NaO6S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Namesodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate
SMILESCCCO/N=C(\Cn1cc(CC(=O)[O-])c2ccccc21)c1cccc(OS(=O)(=O)CCC)c1.[Na+]
InChIInChI=1S/C24H28N2O6S.Na/c1-3-12-31-25-22(18-8-7-9-20(14-18)32-33(29,30)13-4-2)17-26-16-19(15-24(27)28)21-10-5-6-11-23(21)26;/h5-11,14,16H,3-4,12-13,15,17H2,1-2H3,(H,27,28);/q;+1/p-1/b25-22+;
InChIKeyQAYGNYHHPZFJIQ-OSMRDGEFSA-M
XLogP-0.11
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate?
The IUPAC name of sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate (CID 142688179) is sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate.
What is the SMILES notation for sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate?
The canonical SMILES for sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate is CCCO/N=C(\Cn1cc(CC(=O)[O-])c2ccccc21)c1cccc(OS(=O)(=O)CCC)c1.[Na+].
What is the InChIKey of sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate?
The InChIKey is QAYGNYHHPZFJIQ-OSMRDGEFSA-M. The full InChI is InChI=1S/C24H28N2O6S.Na/c1-3-12-31-25-22(18-8-7-9-20(14-18)32-33(29,30)13-4-2)17-26-16-19(15-24(27)28)21-10-5-6-11-23(21)26;/h5-11,14,16H,3-4,12-13,15,17H2,1-2H3,(H,27,28);/q;+1/p-1/b25-22+;.
What are the key properties of sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate?
sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate has a molecular weight of 494.55 g/mol, XLogP of -0.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate is sourced from PubChem (CID 142688179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).