methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate

C19H18N2O6S — CID 166217975

IUPACmethyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIInChI=1S/C19H18N2O6S/c1-11(19(23)26-2)27-13-5-3-12(4-6-13)9-16-15-10-14(28(20,24)25)7-8-17(15)21-18(16)22/h3-11H,1-2H3,(H,21,22)(H2,20,24,25)/b16-9+
InChIKeyMPHOYVBEUMALQJ-CXUHLZMHSA-N
MW402.43 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate

methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate (PubChem CID 166217975) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate
PubChem CID166217975
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Namemethyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIInChI=1S/C19H18N2O6S/c1-11(19(23)26-2)27-13-5-3-12(4-6-13)9-16-15-10-14(28(20,24)25)7-8-17(15)21-18(16)22/h3-11H,1-2H3,(H,21,22)(H2,20,24,25)/b16-9+
InChIKeyMPHOYVBEUMALQJ-CXUHLZMHSA-N
XLogP1.77
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate (CID 166217975) is methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1.
What is the InChIKey of methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate?
The InChIKey is MPHOYVBEUMALQJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-11(19(23)26-2)27-13-5-3-12(4-6-13)9-16-15-10-14(28(20,24)25)7-8-17(15)21-18(16)22/h3-11H,1-2H3,(H,21,22)(H2,20,24,25)/b16-9+.
What are the key properties of methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate?
methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate has a molecular weight of 402.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(2-oxo-5-sulfamoyl-1H-indol-3-ylidene)methyl]phenoxy]propanoate is sourced from PubChem (CID 166217975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).